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• Okuda, Yoshiyuki; Ohta, Kenji; Mohn, Chris Erik; Nishihara, Yu; Takaichi, Goru & Kawaguchi-Imada, Saori [Show all 8 contributors for this article] (2026). Geophysical evidence of a nearly dry bridgmanite in the Earth’s lower mantle. Nature Communications. 17. doi: 10.1038/s41467-026-76621-1. Full text in Research Archive Show summary

  Water in Earth’s mantle plays a crucial role in shaping geological and geochemical processes. While previous electrical conductivity measurements on major mantle minerals have constrained water content in the Earth’s mantle down to the mantle transition zone, the water content of the lower mantle remains experimentally unconstrained. This study measures the electrical conductivity of hydrous (Fe,Al)-bearing bridgmanite, synthesized with Fe and Al compositions representative of peridotitic lithology, at pressures up to 47 GPa and temperatures up to 2210 K. The results demonstrate that proton conduction is the predominant charge transport mechanism in hydrous (Fe,Al)-bearing bridgmanite under the investigated pressure-temperature conditions. Water incorporation markedly enhances the electrical conductivity of bridgmanite, increasing it by approximately an order of magnitude relative to that of dry samples. Extrapolation of the experimental data suggests that bridgmanite in the lower mantle contains less than 40–70 wt. ppm H 2 O near the top and at mid-mantle depths. These findings offer insight into potential hidden water reservoirs in Earth’s lower mantle.

• Mandal, Arkalekha; Mohn, Chris Erik; Görbitz, Carl Henrik & Roy, Anurag (2026). Cocrystal Engineering of Organic Semiconductors for Photovoltaic Applications: Modeling Excited-State Properties of a Charge Transfer Cocrystal of a Dicarbazole Donor and a Fluoranil Acceptor. Journal of Physical Chemistry C. ISSN 1932-7447. 130(2), p. 897–897. doi: 10.1021/acs.jpcc.5c06828. Full text in Research Archive Show summary

  With the recent advancements in lightweight, flexible, and environmentally benign organic supramolecular aggregates for various optoelectronic applications, cocrystals of aromatic π-donors and π-acceptors have emerged as promising n-type semiconductors and near-infrared absorbers for enhanced photovoltaic properties. Herein, we demonstrate the electron-dominant charge transport and wide absorption spanning from ultraviolet (UV) to NIR-I region (375–800 nm) of a cocrystal with π-donor 4,4′-bis(carbazol-9-yl)biphenyl (CBP) and π-acceptor 1,4-tetrafluoro-p-benzoquinone (fluoranil) as the components. The crystal packing in CBP:(fluoranil)2 is characterized by mixed stacks of alternative CBP and fluoranil molecules tethered by strong face-to-face π···π stacking interactions. The electron-dominant charge transport in the CBP:(fluoranil)2 cocrystal is governed by the “superexchange” hopping mechanism along the D–A mixed π-stack and is dominated by factors like the energy and symmetry of the frontier molecular orbitals of the CBP and fluoranil moieties. The narrow bandgap (≈1.2 eV) and the high value of the superexchange electron transfer integral (≈100 meV) confirm the potential application of this cocrystal as the active layer material in n-type organic field effect transistors (OFETs). In addition, the strong absorption spanning from the UV to near-infrared region, narrow and direct bandgap, and low exciton binding energy indicate that the CBP:(fluoranil)2 cocrystal can also be exploited for photovoltaic applications. The electron–hole distribution offset, exciton size, and one-electron transition density matrix analyses confirm facile charge transfer exciton generation and dissociation leading to free charge carriers. The calculated value of spectroscopy-limited maximum efficiency (SLME) from periodic density functional theory (DFT) calculations for this cocrystal shows that it can reach a photoconversion efficiency (PCE) of 31%, implying its potential applicability as a practical photovoltaic material.

• Mohn, Chris Erik; Fjellvåg, Helmer; Ponniah, Vajeeston; Valldor, Björn Martin & Bergum, Kristin (2026). Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps. Journal of Chemical Theory and Computation. ISSN 1549-9618. 22(3), p. 1321–1337. doi: 10.1021/acs.jctc.5c01703. Full text in Research Archive Show summary

  We benchmark exchange-correlation functionals for the calculation of fundamental band gaps of inorganic nitrides. These include conventional functionals such as the local density approximation (LDA), the generalized-gradient (Perdew–Burke–Ernzerhof) approximation (PBE), simple Slater exchange functionals (SLOC), specialized LDA/GGA-derived high local exchange (HLE16) and Armiento–Kümmel semilocal (AK13) functionals, meta-GGA functionals including TASK, the modified Becke–Johnson functional (mBJ), and Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional, as well as quasiparticle GW theory. Since inorganic nitrides remain strongly under-represented in previous extensive benchmark studies, the current subdatabase contributes towards building a future large-scale balanced materials compilation of band gaps to benchmark theory. From a literature survey, we carefully collect 25 binary and 11 ternary nitrides with a focus on semiconductors spanning the periodic table, including ionic Li3N, antibixbyite-structured X3N2 (X = Be, Mg, Ca), early transition metals and lanthanides (e.g., ScN, YN, and LaN), ultrahard Th3P4-type structured M3N4 (M = Zr, Hf) compounds, promising photocatalysts Ta3N5, different polymorphs of III–V reference covalent nitrides (BN, AlN, GaN), and many M3N4 polymorphs (M = C, Si, and Ge) such as spinel-structured phases. Consistent with previous extensive benchmark tests, conventional LDA/PBE unsystematically largely underestimate band gaps with mean absolute errors (MAE) of >1.0 eV and mean absolute percentage errors (MAPE) of about 50%. Simple Slater exchange functional, SLOC, the GGA-derived AK13LDA and HLE16 functionals show improvement over LDA/PBE with MAE of 0.5–0.6 eV (MAPE ∼ 20–25%) with mBJ and HSE06 being the most accurate, with MAE = 0.30 and 0.28 eV (MAPE 12.1% and 11.1%), respectively. Strategies for the development of machine learning and the choice of appropriate exchange-correlation functionals for high-throughput large-scale material screening are discussed in light of these results.

• Bråtalien, Lars Botolv; Nilsen, Ola; Saha, Dipankar; Mohn, Chris Erik; Chatzitakis, Athanasios & Valldor, Björn Martin (2025). Layered anion ordering in oxide chloride Ca2TlO3Cl. Dalton Transactions. ISSN 1477-9226. 54(31), p. 11887–11894. doi: 10.1039/d5dt01111f. Full text in Research Archive Show summary

  Single crystals and polycrystals of the novel compound Ca2TlO3Cl can be obtained by gas-phase and solid-state reactions, respectively. The title compound's crystal structure is hexagonal (a = 3.8806(2) Å, c = 18.6168(7) Å, P63/mmc) as measured by single crystal X-ray diffraction. A Rietveld refinement on powder X-ray diffraction data confirms this crystal structure. The atomic arrangement can be described as a cation ordered anti-structure of ScAl3C3, with a homoleptically, five-fold oxygen coordinated Tl3+ that consitutes corner-sharing trigonal bipyramids. Between these Tl–O sheets, a Cl-layer is found, making the whole structure quasi-2D. Thermal expansion coefficients in the range 15–290 K, as estimated from X-ray powder diffraction data, reveal that the relative length of the crystallographic c-axis (α33) is more temperature dependent than that of the a-axis (α11) lengths. The brown color of the polycrystalline title compound was investigated by spectroscopic reflectometry measurements. These data suggest an optical band gap of either 1.4 eV (indirect) or about 2.4–2.7 eV (direct), depending on interpretation model. However, density funciton theory calculations deliver a band structure that indicates that indirect band gaps are most likely, but with a size of about 2.7 eV. This discrepancy is discussed as a result of further local excitation phenomena, like charge-transfers and crystal defects. Photo-electrochemical investigations suggest that the title compound has an n-type character and is electrochemically activated by solar light.

• Mandal, Arkalekha; Mohn, Chris Erik; Görbitz, Carl Henrik; Rogowska, Melania & Nilsen, Ola (2025). Elucidating the role of charge transfer on semiconductor properties in a new donor–acceptor cocrystal 1,5-dihydroxynaphthalene : TCNQ. Molecular Systems Design & Engineering. 10(7), p. 519–533. doi: 10.1039/d5me00033e. Full text in Research Archive Show summary

  In this work, we have investigated the semiconducting properties of an unprecedented 1 : 1 π-stacked donor–acceptor cocrystal of 1,5-dihydroxynaphthalene (DHN) as the π-donor (D) with 7,7′,8,8′-tetracyanoquinodimethane (TCNQ) as the π-acceptor (A). Molecular semiconductors with electron dominant transport, narrow bandgap, solution processing ability, air-stability are highly sought-after for application in n-channel organic field effect transistors. The DHN : TCNQ cocrystal shows n-type semiconductor nature with a narrow bandgap of around 1 eV, and a low LUMO energy level (−3.8 eV) making it less prone to areal degradation. The electron dominant transport in this cocrystal is described by assuming that electron and hole hop via a super-exchange mechanism along the mixed ⋯D–A⋯ π-stack direction. The participation of bridging molecular orbitals other than donor HOMO make a significant contribution to the super-exchange electron transfer, thus resulting in electron hopping from acceptor to acceptor which is four times larger than the value of hole hopping from donor to donor. Detailed analysis of crystal packing and electronic properties demonstrate that the super-exchange charge carrier transport is facilitated by strong π⋯π stacking interaction between the donor and acceptor, and prominent charge transfer.

• Mohn, Chris Erik; Caracas, Razvan & Conrad, Clinton Phillips (2025). Lower mantle water distribution from ab initio proton diffusivity in bridgmanite. Earth and Planetary Science Letters. ISSN 0012-821X. 649. doi: 10.1016/j.epsl.2024.119095. Full text in Research Archive Show summary

  Proton self diffusion coefficients for bridgmanite at lower mantle conditions are calculated from ab initio molecular dynamics simulations. We find that the proton self diffusion coefficient, is nearly constant ∼ 10−8 m2 s−1 along the lower mantle geotherm but increases by nearly one order of magnitude from ∼10−10 m2 s−1 to ∼ 10−9 m2 s−1 along a cold slab geotherm to about 1800 km depth. These rates imply that the proton diffusion length scale is less than 10 km in lower mantle peridotite in the 150-200 million years timescale for slab material to sink through the lower mantle. Cold wet slabs probably lose less than one percent of their total water content to the ambient mantle on their journey through the lower mantle, indicating that recycled water is far from homogeneously distributed since slab delivery is highly heterogeneous. We estimate that 0.1 to 0.3 ocean masses (<100 ppm wt%) of recycled water may be currently stored in slab remnant materials within the lower mantle. This water is likely not entrained by plumes but is instead captured by background mantle flow before returning to the mid-ocean ridges. By contrast, deep-rooted mantle plumes may entrain materials containing primordial-like water from the lowermost mantle or the core, and preserve these anomalies in fairly small-scale heterogeneities. Over the age of the Earth, the proton diffusion length scale is a few tens of km, which places constraints on the size of possible primordial water reservoirs isolated from convective mixing, and indicates little flux of water across the core-mantle boundary.

• Skurtveit, Amalie; Jr, Andrew Pastusic; Brennhagen, Anders; Maddar, Faduma M.; Mohn, Chris Erik & Karmakar, Abhoy [Show all 13 contributors for this article] (2025). Unique Na5−xSbSe Phase Enables High-Rate Performance of Sb2Se3 Anodes in Na-Ion Batteries. Advanced Energy Materials. ISSN 1614-6832. 15(31), p. 1–16. doi: 10.1002/aenm.202501433. Full text in Research Archive Show summary

  Na-ion batteries (NIBs) need new anode materials to improve energy density. Metal chalcogenides, such as Sb2Se3, represent a promising alternative to commonly used hard carbon materials, demonstrating high-rate performance up to 5 A g−1 with minimal capacity losses. However, Sb2Se3 is believed to operate under the conversion/alloying mechanism, typically linked with large structural transformations and volumetric changes—quite contrary to its performance. Herein, by combining multiple operando techniques and atomistic simulations, a new fully sodiated phase, Na5−xSbSe, is unambiguously revealed as the origin of the high-rate performance of Sb2Se3. Na5−xSbSe is stable within 0.01–0.80 V versus Na/Na+ and crystallizes in I4/mmm. The remarkable structural flexibility of Na5SbSe to changes in Na-content allows the anode to be (de)sodiated with minimal volumetric changes (≈3.4%). This unique “breathing effect” is intimately linked to high inherent vacancy concentration, disordered, and structurally flexible anion sublattice, providing a stable framework for fast Na diffusion, contributing to the fast-charging properties of Sb2Se3. The study showcases the power of operando methods for discovering new phases that are hidden in the mechanistic paths of well-studied reactions and underlines the intertwined nature of various characterization methods assisted by atomistic insights for a comprehensive understanding of complex (de)sodiation mechanisms.

• Figowy, Sarah Margaux; Mohn, Chris Erik & Caracas, Razvan (2024). Noble gas migration in silica polymorphs at Earth's mantle conditions. Earth and Planetary Science Letters. ISSN 0012-821X. 633. doi: 10.1016/j.epsl.2024.118637. Full text in Research Archive Show summary

  The diffusion of noble gases in SiO2 phases is studied using ab initio molecular dynamics based on the density functional theory, covering pressure and temperature conditions from the crust to the core. Our results show that the diffusion of noble gases in SiO2 minerals is not only controlled by external conditions such as temperature and pressure but is also highly sensitive to the structure of the host mineral as well as the size of the noble gas. We show that the diffusion coefficient of He in quartz at 1700 K is two orders of magnitude larger than that of He in seifertite at 5000 K. In quartz, the larger the noble gas, the slower the diffusion. Nudged elastic band (NEB) computations in quartz also give Ea(Ar) < Ea(Kr) < Ea(Xe). Interestingly, we predict that Ne diffuses faster than He in dense SiO2 phases at a given temperature, in apparent contradiction with the common assumption that heavier atoms diffuse slower. We explain this phenomenon in seifertite by greater repulsive interactions between Ne and its local environment than for He in the minimum energy configuration, triggering the rapid jumps of Ne toward the lower-coordinated transition site. In agreement with other studies, we predict He and to a lesser extent Ne are quickly released from the continental crust with limited storage in the deepest part of the mantle. However, Ar can be transported deeper than lighter noble gases, potentially trapped in stishovite, CaCl2-type and seifertite in the deep lower mantle. Given the abundance of these minerals in mantle basaltic compositions and the continental crust, their contribution to the volatile cycle of noble gases is far from negligible.

• Saurety, Adrien; Ozgurel, Ozge; Mohn, Chris Erik & Caracas, Razvan (2024). Diffusion, chemical bonding, and kinetic fractionation of noble gases in the primordial magma ocean. Geochimica et Cosmochimica Acta. ISSN 0016-7037. 378, p. 144–152. doi: 10.1016/j.gca.2024.06.021. Full text in Research Archive Show summary

  Noble gases record in their radiogenic/non-radiogenic isotope ratios the traces of accretion history and degassing events from the early Earth, including giant impacts and the magma ocean stage, to large-scale recent volcanism. The diffusional behavior of noble gases in silicate magmas is one of the essential parameters needed to correctly model devolatilization from the magma ocean and subsequent volcanic eruptions. Here, we study the diffusivity of He, Ne, Ar, Kr, and Xe in molten pyrolite using ab initio molecular dynamics. We find that the diffusivity of the noble gases decreases with increasing atomic size. The diffusion of Ar is comparable to that of Mg. We compute the partial molar volumes and find that at high pressure, He is almost one order of magnitude more compressible than the heavier noble gases. The analysis of the speciation of the noble gases in the melt indicates that the lifetime of the coordination polyhedra formed with O is not sensitive to the mass of the noble gases. Finally, we compute the electron localization function along the Xe–O interatomic vectors and show that there is no chemical bonding between the Xe and surrounding O atoms from the hosting silicate melt.

• Geng, Ming & Mohn, Chris Erik (2024). Ab initio constraints on the melting of silica at high pressures up to 500 GPa. Physical review B (PRB). ISSN 2469-9950. 109. doi: 10.1103/PhysRevB.109.024106. Full text in Research Archive
• Geng, Ming & Mohn, Chris Erik (2023). Influence of electronic entropy on Hellmann-Feynman forces in ab initio molecular dynamics with large temperature changes. Physical review B (PRB). ISSN 2469-9950. 108(13). doi: 10.1103/PhysRevB.108.134110. Full text in Research Archive
• Hernandez, Jean-Alexis; Mohn, Chris Erik; Guren, Marthe Grønlie; Baron, Marzena Anna & Trønnes, Reidar G (2022). Ab Initio Atomistic Simulations of Ca-Perovskite Melting. Geophysical Research Letters. ISSN 0094-8276. 49(20). doi: 10.1029/2021GL097262. Full text in Research Archive Show summary

  Melting curves of Ca-perovskite (pure CaSiO3) were determined by ab initio density functional theory, using two solid-liquid coexistence methods and two free energy approaches, in the form of thermodynamic integration and two-phase thermodynamics. The melting curves based on the solid-liquid coexistence methods and thermodynamic integration rise steeply from 2000 K at 14 GPa to 7000 K at 136 GPa. The melting temperature at 136 GPa is 1400 K higher than previous ab initio predictions. The high thermal stability of Ca-perovskite is linked to its high-symmetry isometric structure and consistent with experiments, demonstrating that Ca-perovskite is the most refractory phase in basaltic compositions in the lower mantle pressure range. The steep dT/dp slope of the melting curve also shows that the Ca-perovskite liquidus field expands relative to those of bridgmanite and silica with increasing pressure, in agreement with experimental evidence from simple and complex systems.

• Poulos, Markos; Giaremis, Stefanos; Kioseoglou, Joseph; Arvanitidis, John; Christofilos, Dimitris & Ves, Sotirios [Show all 10 contributors for this article] (2022). Lattice dynamics and thermodynamic properties of Y<inf>3</inf>Al<inf>5</inf>O<inf>12</inf> (YAG). Journal of Physics and Chemistry of Solids. ISSN 0022-3697. 162. doi: 10.1016/j.jpcs.2021.110512. Full text in Research Archive
• Allan, Neil L.; Conejeros, Sergio; Hart, Judy & Mohn, Chris Erik (2021). Energy landscapes of perfect and defective solids: from structure prediction to ion conduction. Theoretical Chemistry Accounts. ISSN 1432-881X. 140. doi: 10.1007/s00214-021-02834-w. Full text in Research Archive Show summary

  Abstract The energy landscape concept is increasingly valuable in understanding and unifying the structural, thermodynamic and dynamic properties of inorganic solids. We present a range of examples which include (i) structure prediction of new bulk phases including carbon nitrides, phosphorus carbides, LiMgF 3 and low-density, ultra-flexible polymorphs of B 2 O 3, (ii) prediction of graphene and related forms of ZnO, ZnS and other compounds which crystallise in the bulk with the wurtzite structure, (iii) solid solutions, (iv) understanding grossly non-stoichiometric oxides including the superionic phases of δ-Bi 2 O 3 and BIMEVOX and the consequences for the mechanisms of ion transport in these fast ion conductors. In general, examination of the energy landscapes of disordered materials highlights the importance of local structural environments, rather than sole consideration of the average structure.

• Stroud, Harry J.; Mohn, Chris Erik; Hernandez, Jean-Alexis & Allan, Neil L. (2021). Fast-ion conduction and local environments in BIMEVOX. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. ISSN 1364-503X. 379(2211). doi: 10.1098/rsta.2020.0430. Full text in Research Archive
• Mohn, Chris Erik; Krynski, Marcin; Kob, Walter & Allan, Neil L. (2021). Cooperative excitations in superionic PbF 2. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. ISSN 1364-503X. 379(2211). doi: 10.1098/rsta.2019.0455. Full text in Research Archive
• Das, Pratik Kumar; Mohn, Chris Erik; Brodholt, John Peter & Trønnes, Reidar G (2020). High pressure silica phase transitions: Implications for deep mantle dynamics and silica crystallization in the protocore. American Mineralogist. ISSN 0003-004X. 105, p. 1014–1020. doi: 10.2138/am-2020-7299. Full text in Research Archive
• Mohn, Chris Erik & Krynski, Marcin (2020). Collective diffusion within the superionic regime of Bi2O3. Physical review B (PRB). ISSN 2469-9950. 101(10). doi: 10.1103/PhysRevB.101.104309. Full text in Research Archive Show summary

  The δ phase of Bi2O3 has the highest known value of oxide ion conductivity within the solid state and, therefore, remains a benchmark for the development of future generations of electrolyte materials to fuel-cell technologies. Conventionally, the high value of conductivity in δ−Bi2O3 has been explained by a large concentration of inherent vacancies together with a strongly polarizable Bi-O bond. We show from ab initio molecular dynamics simulations that short “chains” of collective migrating oxygens also contribute strongly to the high value of conductivity with the single-particle Nernst-Einstein (N.E.) conductivity to collective (dc) conductivity σN.E./σdc∼0.57±0.05 at 1033 K. The nature of collective events is investigated from a hopping model, the distinct part of the van Hove function and from the extent of dynamical heterogeneities in the superionc regime. Results from this analysis indicate that the main contribution to collective ionic diffusion in δ−Bi2O3 involves short collinear chains of two or three oxygens. These chains are either initiated by an oxygen that jumps into an already occupied oxygen cavity (where they coexist for a very short time before the residential oxygen is kicked out of its cavity) or from a jump into a vacant cavity which triggers a next-nearest-neighboring oxygen to migrate. Since δ−Bi2O3 is easily stabilized in a range of environments, the nature of these collective chains can give important insight into the design of δ−Bi2O3-based fuel cells for the future.

• Kalland, Liv-Elisif Queseth & Mohn, Chris Erik (2020). First principles calculations on order and disorder in La2Ce2O7 and Nd2Ce2O7. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 22(25), p. 13930–13941. doi: 10.1039/d0cp00921k. Full text in Research Archive
• Trønnes, Reidar G; Baron, Marzena Anna; Eigenmann, Katarina R.; Guren, Marthe Grønlie; Heyn, Björn Holger & Løken, Andreas [Show all 7 contributors for this article] (2019). Core formation, mantle differentiation and core-mantle interaction within Earth and the terrestrial planets. Tectonophysics. ISSN 0040-1951. doi: 10.1016/j.tecto.2018.10.021. Full text in Research Archive
• Mohn, Chris Erik (2018). Predicting cation ordering in MgAl2O4 using genetic algorithms and density functional theory. Materials and Manufacturing Processes. ISSN 1042-6914. 33(2), p. 174–179. doi: 10.1080/10426914.2017.1303153. Full text in Research Archive
• Allan, Neil L.; Thomas, Lynne; Hart, Judy; Freeman, Colin & Mohn, Chris Erik (2018). Calcite–magnesite solid solutions: using genetic algorithms to understand non-ideality. Physics and chemistry of minerals. ISSN 0342-1791. 46(2), p. 193–202. doi: 10.1007/s00269-018-0997-3. Full text in Research Archive
• Kalland, Liv-Elisif Queseth; Norberg, Stefan T.; Kyrklund, Jakob; Hull, Stephen; Eriksson, Sten G. & Norby, Truls [Show all 8 contributors for this article] (2016). C-type related order in the defective fluorites La2Ce2O7 and Nd2Ce2O7 studied by neutron scattering and ab initio MD simulations. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 18(34), p. 24070–24080. doi: 10.1039/c6cp04708d. Full text in Research Archive
• Pishahang, Mehdi; Mohn, Chris Erik & Stølen, Svein (2016). Density functional study on redox energetics of LaMO3-δ(M=Sc-Cu) perovskite-type oxides. Journal of Solid State Chemistry. ISSN 0022-4596. 233, p. 62–66. doi: 10.1016/j.jssc.2015.10.013. Full text in Research Archive Show summary

  This study evaluates the redox energetics of LaMO3−δ (M=Sc–Cu) perovskite-type oxides via generalized gradient approximation (GGA) to DFT. Two different approaches to redox energetics of oxygen deficient perovskites of strongly non-stoichiometric (δ=0.5) and dilute defect limits (δ→0) are studied. In the first approach the enthalpies of oxidation are calculated using the stoichiometric end-compounds of LaMO3 and LaMO2.5. The most common structures for the reduced lanthanides and strontides similar to the ones experimentally reported for SrMnO2.5, SrFeO2.5, and LaNiO2.5 are considered. The second approach to the oxidation enthalpies termed (δ→0) follow the trend observed experimentally. This approach represents the experimental conditions of the measured oxygen enthalpies, and is hampered less by the artificial features due to spurious self-interaction errors in GGA.

• Mohn, Chris Erik & Trønnes, Reidar G (2016). Iron spin state and site distribution in FeAlO3-bearing bridgmanite. Earth and Planetary Science Letters. ISSN 0012-821X. 440, p. 178–186. doi: 10.1016/j.epsl.2016.02.010. Full text in Research Archive
• Tealdi, Cristina; Lavrentiev, Mikhail Yu.; Mohn, Chris Erik & Allan, Neil L. (2016). Perovskite solid solutions–a Monte Carlo study of the deep earth analogue (K, Na)MgF3. Journal of Structural Chemistry. ISSN 0022-4766. 57(2), p. 257–266. doi: 10.1134/S0022476616020037. Full text in Research Archive
• Mohn, Chris Erik & Kob, Walter (2015). Predicting complex mineral structures using genetic algorithms. Journal of Physics: Condensed Matter. ISSN 0953-8984. 27(42). doi: 10.1088/0953-8984/27/42/425201. Full text in Research Archive
• Krynski, M; Wrobel, J; Mohn, Chris Erik; Dygas, J,R; Malys, M & Krok, F [Show all 7 contributors for this article] (2014). Trapping of oxide ions in \delta-Bi3O6. Solid State Ionics. ISSN 0167-2738. 264, p. 49–53. doi: 10.1016/j.ssi.2014.06.019. Full text in Research Archive
• Hull, Stephen; Norberg, Stefan T.; Eriksson, Sten G. & Mohn, Chris Erik (2013). Neutron powder diffraction and molecular dynamics study of superionic SrBr2. Journal of Physics: Condensed Matter. ISSN 0953-8984. 25(45:454205). doi: 10.1088/0953-8984/25/45/454205. Full text in Research Archive
• Bjørheim, Tor Svendsen; Kuwabara, Akihide; Mohn, Chris Erik & Norby, Truls (2012). Defects at the (110) surface of rutile TiO2 from ab initio calculations. International Journal of Hydrogen Energy. ISSN 0360-3199. 37(9), p. 8110–8117. doi: 10.1016/j.ijhydene.2011.12.165. Full text in Research Archive
• Pishahang, Mehdi; Mohn, Chris Erik; Stølen, Svein & Bakken, Egil (2012). DFT-study of the energetics of perovskite-type oxides LaMO3 (M = Sc–Cu). RSC Advances. 2, p. 10667–10672. doi: 10.1039/C2RA21139D. Full text in Research Archive Show summary

  The generalized gradient approximation to density functional theory is benchmarked for the calculation of formation enthalpies of lanthanide perovskite-type oxides LaMO3 (M = Sc–Cu). Three different reaction pathways (from elements, mono and sesquioxides) have been investigated and the systematic errors associated with electron correlation due to overbinding of the oxygen molecule, electron self-interaction within localized 3d states, and geometrical relaxations are analyzed by critical comparison with a large number of experimental data. Calculated formation enthalpies from elements and sesquioxides are in good agreement with experiment when the overbinding of O2 is corrected for using the Wang ad hoc factor of 131 kJ mol−1 O2. By contrast, the calculated formation enthalpies from monoxides are systematically too low which are attributable to strong self-interactions due to localized 3d states in MO. The effects of relaxation and choice of magnetic structure on the enthalpies of formation are analyzed.

• Mohn, Chris Erik; Allan, Neil & Stølen, Svein (2012). Structure of Nanoclusters on Oxide Substrates-Bi2O3 on SrTiO3. Nanoscience and Nanotechnology Letters (NNL). ISSN 1941-4900. 4(2), p. 178–181. doi: 10.1166/nnl.2012.1294. Full text in Research Archive
• Mohn, Chris Erik; Stølen, Svein & Kob, W (2011). Predicting the Structure of Alloys Using Genetic Algorithms. Materials and Manufacturing Processes. ISSN 1042-6914. 26(3), p. 348–353. doi: 10.1080/10426914.2011.552021. Full text in Research Archive
• Hull, Stephen; Norberg, Stefan T.; Ahmed, Istaq; Eriksson, Sten G. & Mohn, Chris Erik (2011). High temperature crystal structures and superionic properties of SrCl2, SrBr2, BaCl2 and BaBr2. Journal of Solid State Chemistry. ISSN 0022-4596. 184(11), p. 2925–2935. doi: 10.1016/j.jssc.2011.09.004. Full text in Research Archive
• Mohn, Chris Erik & Stølen, Svein (2011). Influence of the stereochemically active bismuth lone pair structure on ferroelectricity and photocalytic activity of Aurivillius phase Bi2WO6. Physical Review B. Condensed Matter and Materials Physics. ISSN 1098-0121. 83(1). doi: 10.1103/PhysRevB.83.014103. Full text in Research Archive
• Mohn, Chris Erik; Stein, M & Allan, NL (2010). Oxide and halide nanoclusters on ionic substrates: heterofilm formation and lattice mismatch. Journal of Materials Chemistry. ISSN 0959-9428. 20(46), p. 10403–10411. doi: 10.1039/c0jm01864c. Full text in Research Archive
• Hull, S; Norberg, ST; Tucker, MG; Eriksson, SG; Mohn, Chris Erik & Stølen, Svein (2009). Neutron total scattering study of the delta and beta phases of Bi2O3. Dalton Transactions. ISSN 1477-9226. p. 8737–8745. doi: 10.1039/b910484b. Full text in Research Archive
• Mohn, Chris Erik; Stølen, Svein; Norberg, ST & Hull, S (2009). Ab initio molecular dynamics simulations of oxide-ion disorder in the delta-Bi2O3. Physical Review B. Condensed Matter and Materials Physics. ISSN 1098-0121. 80(2). doi: 10.1103/PhysRevB.80.024205. Full text in Research Archive
• Mohn, Chris Erik; Stølen, Svein & Hull, Stephen (2009). Diffusion within alpha-CuI studied using ab initio molecular dynamics simulations. Journal of Physics: Condensed Matter. ISSN 0953-8984. 21(33). doi: 10.1088/0953-8984/21/33/335403. Full text in Research Archive
• Mohn, Chris Erik & Kob, W (2009). A genetic algorithm for the atomistic design and global optimisation of substitutionally disordered materials. Computational Materials Science. ISSN 0927-0256. 45(1), p. 111–117. doi: 10.1016/j.commatsci.2008.03.046. Full text in Research Archive
• Mohn, Chris Erik; Allan, NL & Harding, JH (2009). Ultrathin oxide films and heterojunctions: CaO layers on BaO and SrO. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 11(17), p. 3217–3225. doi: 10.1039/b822588e. Full text in Research Archive
• Mohn, Chris Erik; Allan, Neil & Harding, John (2009). Ultrathin Oxide Films: CaO Layers on BaO and SrO. Materials Research Society Symposium Proceedings. ISSN 0272-9172. 1148E. doi: 10.1557/PROC-1148-PP07-07. Full text in Research Archive
• Mohn, Chris Erik; Stølen, Svein; Nordberg, Stefan T. & Hull, Stephen (2009). Oxide-ion disorder within the high temperature delta phase of Bi2O3. Physical Review Letters. ISSN 0031-9007. 102, p. 155502-1–155502-4. Full text in Research Archive
• Allan, N.L.; Stølen, Svein & Mohn, Chris Erik (2008). Think locally - linking structure, thermodynamics and transport in grossly nonstoichiometric compounds and solid solutions. Journal of Materials Chemistry. ISSN 0959-9428. 18, p. 4124–4132. doi: 10.1039/b806156d. Full text in Research Archive
• Nilsen, Ola; Mohn, Chris Erik; Kjekshus, Arne & Fjellvåg, Helmer (2007). Analytical model for island growth in atomic layer deposition using geometrical principles. Journal of Applied Physics. ISSN 0021-8979. 102. doi: 10.1063/1.2756514. Full text in Research Archive
• Mohn, Chris Erik & Stølen, Svein (2007). Average and local structure of alpha-CuI by configurational averaging. Journal of Physics: Condensed Matter. ISSN 0953-8984. 19. doi: 10.1088/0953-8984/19/46/466208. Full text in Research Archive
• Martinez, Jean Raphael; Mohn, Chris Erik; Stølen, Svein & Allan, N.L. (2007). Ba2In2O4(OH)(2): Proton sites, disorder and vibrational properties. Journal of Solid State Chemistry. ISSN 0022-4596. 180, p. 3388–3392. doi: 10.1016/j.jssc.2007.09.034. Full text in Research Archive
• Mohn, Chris Erik; Allan, Neil & Stølen, Svein (2006). Sr and Ga substituted Ba2In2O5: Linking ionic conductivity and the potential energy surface. Solid State Ionics. ISSN 0167-2738. 177, p. 222–228. Full text in Research Archive
• Martinez, Jean Raphael; Mohn, Chris Erik; Stølen, Svein & Søndenå, Rune (2006). What can a “quantum black box” do for the inorganic thermochemist? Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 8, p. 2036–2039. Full text in Research Archive
• Stølen, Svein; Bakken, Egil & Mohn, Chris Erik (2006). Oxygen-deficient perovskites: linking structure, energetics and ion transport. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 8, p. 429–447. Full text in Research Archive
• Stølen, Svein; Mohn, Chris Erik; Ravindran, Ponniah & Allan, Neil (2005). The topography of the potential energy hypersurface and criteria for fast-ion-conduction in perovskite-related A2B2O5-oxides. Journal of Physical Chemistry B. ISSN 1520-6106. 109, p. 12362–12365. Full text in Research Archive
• Mohn, Chris Erik & Stølen, Svein (2005). Genetic mapping of the distribution of minima on the potential energy surface of disordered systems. Journal of Chemical Physics. ISSN 0021-9606. 123, p. 114104–114104. Full text in Research Archive
• Mohn, Chris Erik; Wilson, David John; Lutnæs, Ola Berg; Helgaker, Trygve & Ruud, Kenneth (2005). The rotational g tensor as a benchmark for ab initio molecular property calculations. Advances in Quantum Chemistry. ISSN 0065-3276. 50, p. 77–90. doi: 10.1016/S0065. Full text in Research Archive
• Mohn, Chris Erik; Lavrentiev, MY; Allan, NL; Bakken, Egil & Stølen, Svein (2005). Size mismatch effects on oxide solid solutions using Monte Carlo and configurational averaging. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 7, p. 1127–1135. Full text in Research Archive
• Wilson, David John; Mohn, Chris Erik & Helgaker, Trygve (2005). The Rotational g Tensor as a Benchmark for Density-Functional Theory Calculations of Molecular Magnetic Properties. Journal of Chemical Theory and Computation. ISSN 1549-9618. 123, p. 877–888. doi: 10.1021/ct050101t. Full text in Research Archive
• Mohn, Chris Erik; Allan, N.L.; Freeman, C.L.; Ravindran, Ponniah & Stølen, Svein (2005). Order in the disordered state: local structural entities in the fast ion conductor Ba2In2O5. Journal of Solid State Chemistry. ISSN 0022-4596. 178, p. 346–355. Full text in Research Archive
• Todorov, IT; Allan, NL; Lavrentiev, MY; Freeman, CL; Mohn, Chris Erik & Purton, JA (2004). Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods. Journal of Physics: Condensed Matter. ISSN 0953-8984. 16, p. S2751–S2770. Full text in Research Archive
• Mohn, Chris Erik; Allan, N.L.; Freeman, C.L.; Ponniah, Ravindran & Stølen, Svein (2004). Collective ionic motion in oxide fast-ion-conductors. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 6, p. 3052–3055. Full text in Research Archive

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• Mohn, Chris Erik & Allan, Neil L. (2018). Local Environments in Inorganic Solids: From Fast-Ion Conduction to Radiation Damage in Oxides. Taylor & Francis. ISBN 9781771886826. 18 p. Full text in Research Archive

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• Skurtveit, Amalie; Jr, Andrew Pastusic; Brennhagen, Anders; Maddar, Faduma M.; Mohn, Chris Erik & Karmakar, Abhoy [Show all 13 contributors for this article] (2026). Hidden Na5SbSe Unlocks Sb2Se3 Anodes for Na-Ion Batteries. Full text in Research Archive Show summary

  Antimony selenide (Sb2Se3) is a promising alternative to commonly used NIB anodes, storing 12 Na+ per formula unit, to achieve a capacity of 670 mAh g-1. The (de)sodiation mechanism is very complex: the material progresses through multiple phases when interacting with Na+, including intercalation, con-version, and alloying reactions. These multiple chemical transformations may kinetically limit the material at high rates, however, Sb2Se3 can deliver almost 150 mAh g-1 at 5000 mA g-1. Understanding this unusual behavior is important not only to rationalize the electrochemical performance, but also for the design of other materials capable of working at high (dis)charge rates. Meanwhile, subtle phase transitions or transformations of active battery materials can be traced in operando X-ray diffraction (XRD), which enables the extraction of real-time information about potentially hidden mechanistic pathways, including the discovery of new materials. In this study, Na5SbSe was discovered as the main sodiated product of Sb2Se3 anodes. Na5SbSe is predominantly composed of Na-ions and has a highly flexible composition (breathing effect) that unlocks the exceptional high rate performance of Sb2Se3 anodes

• Skurtveit, Amalie; Jr, Andrew Pastusic; Brennhagen, Anders; Maddar, Faduma M.; Mohn, Chris Erik & Karmakar, Abhoy [Show all 13 contributors for this article] (2026). Material's Discovery via Synchrotron Operando XRD and XAS: the Case of Sb2Se3 Anodes for Na-Ion Batteries. Full text in Research Archive Show summary

  Antimony selenide (Sb2Se3) is a promising alternative to commonly used NIB anodes, storing 12 Na+ per formula unit, to achieve a capacity of 670 mAh g-1. The (de)sodiation mechanism is very complex: the material progresses through multiple phases when interacting with Na+, including intercalation, con-version, and alloying reactions. These multiple chemical transformations may kinetically limit the material at high rates, however, Sb2Se3 can deliver almost 150 mAh g-1 at 5000 mA g-1. Understanding this unusual behavior is important not only to rationalize the electrochemical performance, but also for the design of other materials capable of working at high (dis)charge rates. Meanwhile, subtle phase transitions or transformations of active battery materials can be traced in operando X-ray diffraction (XRD), which enables the extraction of real-time information about potentially hidden mechanistic pathways, including the discovery of new materials. In this study, operando XRD and X-ray absorption spectroscopy (XAS) were employed to unravel the mysteries of the (de)sodiation mechanism of Sb2Se3 anodes. Complete elucidation of the reaction pathway was further enabled by solid-state NMR, ex situ work, and ab initio simulations.

• Mohn, Chris Erik (2025). Ab initio screening of nitrides for the use in tandem solar cells. Full text in Research Archive
• Mohn, Chris Erik (2025). How can atomistic simulations contribute to the energy and climate transition ? Full text in Research Archive
• Kjeldby, Snorre Braathen; Olsen, Vegard Skiftestad; Frodason, Ymir Kalmann; Zacharaki, Eirini; Cooil, Simon Phillip & Vines, Lasse [Show all 12 contributors for this article] (2025). Thin film top cell absorbers for multijunction solar cells. Full text in Research Archive
• Trønnes, Reidar G; Grømer, Bendik; Mohn, Chris Erik; Hernandez, Jean-Alexis; Guren, MG & Baron, Marzena Anna (2024). May 24: Trønnes RG, Grømer B, Mohn CE, Hernandez JA, Guren MG, Baron MA. Dense residual davemaoite in the lowermost mantle excludes the core and lowermost mantle as sources of the "primordial" He and Ne isotopic signal. PHAB seminar. Full text in Research Archive
• Caracas, Razvan; Mohn, Chris Erik & Zhi, Li (2023). Predicting HP-HT Earth and Planetary Materials. SpringerPlus. doi: 10.1007/978-3-031-28805-0_6. Full text in Research Archive
• Mohn, Chris Erik & Caracas, Razvan (2023). Lower mantle rehydration and core-mantle water exchanges from ab initio proton diffusivity in bridgmanite and post-perovskite. Full text in Research Archive
• Figowy, Sarah Margaux; Mohn, Chris Erik & Caracas, Razvan (2023). Diffusion of noble gases in silica polymorphs at Earth's mantle conditions. Full text in Research Archive
• Trønnes, Reidar G & Mohn, Chris Erik (2022). Composition, evolution and structure of the deep mantle. Abstr. ESRF, GeoBridge Webinar, March 23, www.esrf.fr/home/events/webinars/content/area-events/past-online-seminars/composition-evolution-and-structure-of-the-deep-mantle-reidar-g-trnnes-university-of-oslo.htm. ESRF, GeoBridge Webinar, March 23. Full text in Research Archive
• Trønnes, Reidar G; Mohn, Chris Erik; Grømer, Bendik; Hernandez, Jean-Alexis; Guren, MG & Baron, Marzena Anna (2022). Dense, residual davemaoite in the lowermost mantle: implications for ULVZs and LLSVPs. Abstr. Conf. on Earth’s History, Dynamics and Planetary Habitability, Sundvollen, Norway, Nov. 13-19. www.nhm.uio.no/english/about/organization/research-collections/people/rtronnes/4/other/Sundvollen-abstr-RGT.pdf. Conf. on Earth’s History, Dynamics and Planetary Habitability, Sundvollen, Norway, Nov. 13-19. Full text in Research Archive
• Trønnes, Reidar G; Mohn, Chris Erik; Hernandez, Jean-Alexis; Guren, MG; Grømer, Bendik & Baron, Marzena Anna (2021). High-density residual Ca-perovskite in the lowermost mantle. Meeting, Royal Astron. Soc. and UK Studies of Earth's Deep Interior (RAS, UK-SEDI), Nov. 12. Meeting, Royal Astron. Soc. and UK Studies of Earth's Deep Interior (RAS, UK-SEDI). Full text in Research Archive Show summary

  The liquidus field of Ca-perovskite (cpv, composition close to CaSiO3) expands with increasing pressure, making cpv the last residual phase during partial melting of recycled oceanic crust (ROC) of basaltic composition. Because ROC is denser and has lower solidus temperature than ambient mantle peridotite, ROC slivers might sink relative to peridotite in the lateral core-mantle boundary flow towards the Large Low Shear-wave Velocity Provinces (LLSVPs) and undergo partial melting in the hot regions near the LLSVP-margins. The root zones of major mantle plumes, commonly located near the LLSVP margins, tend to coincide with ultra-low velocity zones (ULVZs). The refractory nature of high-density cpv in ROC and highly elevated Fe/Mg-ratios of the partial melts may cause separation of sinking melts and cpv from rising iron-poor post-bridgmanite and seifertite. The composition for the partially molten ULVZs directly above the core-mantle boundary may therefore involve refractory cpv in equilibrium with an interstitial Fe-rich silicate melt and tiny fractions of Fe-dominated metallic melt. Because such a composition would approach equilibrium with the outer core, the ULVZs may be "partially open windows" between the core and mantle. Cpv was probably also incorporated into dense cumulates dominated by Fe-rich bridgmanite and ferropericlase, formed during late-stage crystallization of a basal magma ocean. Such cumulates might be an essential part of the two antipodal LLSVPs, in addition to basaltic ROC. Because of the high cpv-melt partitioning coefficient for the radioactive elements, U and Th (may exceed 10), the source of the primordial He and solar Ne isotopic compositions in deep-rooted plumes is unlikely to be either ULVZ- or LLSVP-material.

• Mohn, Chris Erik (2019). Ab initio calculations of electrical conductivity as a constraint on iron chemistry in the lower mantle. AGU Fall Meeting Abstr.. Full text in Research Archive
• Das, Pratik Kumar; Mohn, Chris Erik; Trønnes, Reidar G & Brodholt, John Peter (2019). Silica phase transitions at lowermost mantle and core conditions. Goldschmidt Conference Abstracts. Full text in Research Archive
• Mohn, Chris Erik & Trønnes, Reidar G (2019). Bridgmanite to post-perovskite partitioning of Fe-Al-components. Goldschmidt Conference Abstracts. Full text in Research Archive
• Trønnes, Reidar G; Mohn, Chris Erik & Grømer, Bendik (2019). Basal magma ocean crystallisation combined with core exchange. Goldschmidt Conference Abstracts. Full text in Research Archive
• Trønnes, Reidar G; Mohn, Chris Erik & Eigenmann, KR (2018). He and Ne diffusion in bridgmanite and lower mantle structure. Goldschmidt Conf. Abstr. 02d, 0830, We. Full text in Research Archive
• Trønnes, Reidar G; Mohn, Chris Erik & Eigenmann, KR (2018). Helium i Jordas dype indre (og i 17. mai-ballonger). https://forskning.no/blogg/reidar-g-tronnes-blogg/helium-i-jordas-dype-indre-og-i-17-mai-ballonger. Forskning.no. ISSN 1891-635X. Full text in Research Archive
• Mohn, Chris Erik & Trønnes, Reidar G (2018). Partitioning of the FeSiO3, FeAlO3 and Al2O3 components between bridgmanite and post-bridgmanite. Goldschmidt Conf. Abstr. 02d, 1530, Tu. Full text in Research Archive
• Guren, MG; Mohn, Chris Erik & Trønnes, Reidar G (2017). Melting curves for periclase, bridgmanite and Ca-perovskite by ab initio molecular dynamics. Conceiving Earth Evolution and Dynamics, San Cristobal de La Laguna, Tenerife, Prog. Abstr. 36. Full text in Research Archive
• Trønnes, Reidar G; Mohn, Chris Erik & Eigenmann, KR (2017). Origin and structure of Hadean He and Ne isotopic reservoirs in the Earth. Conceiving Earth Evolution and Dynamics, San Cristobal de La Laguna, Tenerife,Prog. Abstr. 43-44. Full text in Research Archive
• Trønnes, Reidar G; Eigenmann, KR & Mohn, Chris Erik (2017). The origin of deep Earth reservoirs with “primordial” He and Ne isotope ratios. Fifth ELSI International Symposium. Tokyo Inst. Tech., Ookayama. Abstr. S4-P17, 41. Full text in Research Archive
• Mohn, Chris Erik & Trønnes, Reidar G (2016). Element partitioning, iron spin state and local structural order in bridgmanite and post-bridgmanite: An ab initio Monte Carlo study. Trans. Am. Geophys. Union, Fall Meeting, MR13A-2417. Full text in Research Archive
• Bull, Abigail Louise; Fritzell, Eva Hauk; Mohn, Chris Erik; Prieur, Nils Charles; Rolf, Tobias & Shephard, Grace Elizabeth [Show all 7 contributors for this article] (2015). Looking inside the Earth, using E-infrastructure resources. Meta 2-2015, 4-9 (and FrontPage). META : Magazine. Full text in Research Archive
• Mohn, Chris Erik & Trønnes, Reidar G (2015). Partitioning of FeSiO3 and FeAlO3, Fe-spin state and elasticity for bridgmanite and post-bridgmanite Goldschmidt2015, Abstracts, 2163. Goldschmidt2015, Abstracts. Full text in Research Archive
• Mohn, Chris Erik & Trønnes, Reidar G (2014). Partitioning of iron components between Mg-perovskite and post-perovskite. Geol. Soc. London Meeting. Deep Earth Processes, Progr. Abstr.. p. 25–25. Full text in Research Archive
• Mohn, Chris Erik & Trønnes, Reidar G (2014). The perovskite to post-perovskite transition: atomistic simulations of compositions on the MgSiO3-FeSiO3 and MgSiO3-FeAlO3 joins. EOS. ISSN 0096-3941. Full text in Research Archive
• Mohn, Chris Erik & Trønnes, Reidar G (2014). Elasticity of solid solutions with FeSiO3 and FeAlO3 in Mg-perovskite and post-perovskite. ppv@10, Anniversary of post-perovskite discovery, Progr. Abstr.. p. 38–39. Full text in Research Archive
• Mohn, Chris Erik & Trønnes, Reidar G (2014). Partitioning of FeSiO3 and FeAlO3 between MgSiO3-based perovskite and post-perovskite. ppv@10, Anniversary of post-perovskite discovery, Progr. Abstr. p. 36–37. Full text in Research Archive
• Mohn, Chris Erik; Bjørheim, Tor Svendsen & Kalland, Liv-Elisif Queseth (2012). Modelling fuel cells for the future. META : Magazine. 3, p. 30–33. Full text in Research Archive
• Kalland, Liv-Elisif Queseth; Besikiotis, Vasileios; Mohn, Chris Erik & Haugsrud, Reidar (2012). Density functional theory study of La2Ce2O7: Structure and defects. Full text in Research Archive
• Mohn, Chris Erik; Stølen, Svein & Hull, Stephen (2012). Comment on "Dynamic Correlation between Superionic Coppers in alpha-CuI". Journal of the Physical Society of Japan. ISSN 0031-9015. 81(10). doi: 10.1143/JPSJ.81.106001. Full text in Research Archive
• Bjørheim, Tor Svendsen; Mohn, Chris Erik & Norby, Truls (2012). Defect chemistry of rutile TiO2 from first principles calculations. Full text in Research Archive
• Stølen, Svein & Mohn, Chris Erik (2008). Exploring the rough energy landscape of fast ion conductors. Full text in Research Archive
• Mohn, Chris Erik & Stølen, Svein (2007). Towards configurational analysis of total neutron scattering data: a novel approach to complex disordered materials. Full text in Research Archive
• Nilsen, Ola; Mohn, Chris Erik; Kjekshus, Arne & Fjellvåg, Helmer (2006). Analytical model for evolution of thickness and roughness of ALD growt. Full text in Research Archive
• Mohn, Chris Erik & Stølen, Svein (2006). Structure and energetics of disordered materials using Darwin's theory of evolution. Full text in Research Archive
• Stølen, Svein; Martinez, JR; Mohn, Chris Erik & Søndenå, Rune (2006). What can "quantum-black-boxes" do for the inorganic thermochemist? Full text in Research Archive
• Stølen, Svein; Mohn, Chris Erik & Allan, NL (2006). Linking structure, energetics and ion transport. Full text in Research Archive
• Bakken, Egil; Mohn, Chris Erik; Allan, N.L. & Stølen, Svein (2002). Order in disordered materials. Full text in Research Archive
• Kalland, Liv-Elisif Queseth; Norby, Truls Eivind; Mohn, Chris Erik & Haugsrud, Reidar (2021). Ab initio modelling and experimental studies of order-disorder, hydration, and ionic conductivity of fluorite related oxides. Universitetet i Oslo. Full text in Research Archive Show summary

  Hydrogen will play a key role in a zero-emission society, and proton (H+) conducting oxides have gained interest as solid-state electrolytes for next-generation electrochemical devices for fuel cells and electrolyzers. Understanding the effect of structure on materials functional properties is important for enhancing the performance of such electrolytes. Oxides with fluorite related crystal structures are interesting for their high oxide ion and proton (H+) conductivities, and in this work the relationship between the atomic structure and the materials properties such as ionic conductivity and hydration properties have been studied for three different oxides. They are oxygen deficient with respect to the fluorite structure and the vacant oxide ion sites can thus be ordered or disordered. Through a combination of different experimental and computational methods the nature and degree of ordering and the atomic structure have been determined, and correlated to the properties of the cations present, such as size and electronegativity. The work further focuses on whether ordering the oxide ion vacancies affects the hydration and consequently the proton conductivity. The results have led us to propose a new model for hydration of heavily doped yet disordered fluorite oxides.

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