kriberl
Research
My scientific background is in modeling and developing tools for van der Waals interactions as well as semiconductor heterostructure physics. Currently, I am part of Prof. Clas Persson theory group at Structure Physics. This group has a general expertise on first-principle modeling of energy materials. In particular, I model thermoelectric materials as part of the national THELMA project. Starting fall 2017, emphasis will shift back to modeling van der Waals materials as part of a national project in collaboration with theoreticans from the Casimir field.
Modeling of thermoelectric materials
Method development
A key challenge in accurate modeling of thermoelectric properties in the Boltzmann transport formalism is a sufficiently dense sampling of the Brillouin zone. To tackle this , we have developed a new \(\mathrm{k}\dot\,\mathrm{p}\, \)based interpolation scheme (https://arxiv.org/abs/1607.01429). We are currently employing this scheme for a number of problems related both to thermoelectric transport and optical absorption.
Half Heuslers
Half Heuslers are ternary compounds that can be viewed as an interpenetrating zinc-blende and rock-salt structure. Since three elements can be combined in many different ways and still form a closed shell, Half Heuslers makes it possible to use inexpensive, earth-abundant and environmentally friendly elements in applications such as thermoelectronics (solid state conversion of heat to electric power). Together with SINTEF and experimentalists at Structure Physics and IFE, we are exploring and optimizing these materials for thermoelectric applications.
van der Waals forces in condensed matter
Non-local correlation functionals
The van der Waals density functional (vdW-DF) has been amazingly successful in extending density functional theory calculation to materials bound together by van der Waals forces. For an overview consult our extensive review van der Waals forces in density functional theory: a review of the vdW-DF method. In the recent paper Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks, we also extended the method to spin-polarized systems.
Even if the modern variants of the functional, such as the vdW-DF-cx, have good performance for many systems, there are many physical effects than can be better accounted for. An example is the underlying electrodynamical screening in the method. The immense progress in the manufacturing of layered van der Waals heterostructures is also motivated developing more accurate methods, so is the desire to accurately model water, adsorption, and interactions between biomolecules. Currently, we are extending the method to encompass hybrid-exchange effects togheter with the Hyldgaard team at Chalmers.
Casimir interactions in environmental systems
Beyond the regime of systems that can be modeled with density functional theory, longer length scales not only demand a more macroscopic approach but also require that retardation effects are accounted for.
Collaboration
Collaborations with many international groups, including
Tomic Stanko, U. Salford
Jeff Neaton, UC Berkeley,
Per Hyldgaard, Chalmers
T. L. Einstein, University of Maryland
Valentino Cooper, Oak Ridge
T. Thonhauser, Wake Forest University
Background
2007 Master thesis at NTNU, theoretical high-energy physics.
2007 -2012 PhD at Chalmers University of Technology in the group of Prof. Per Hyldgaard
2012- 2014 Post Doc at Chalmers Universtiy of Technology, including a 6 months visit to Berkeley lab.
2014 Post Doc at University of Oslo
Teaching
I teach the course Quantum mechanical modeling of nanomaterials. This is a practical theory course, were student learn the skills to efficiently execute research projects were density functional theory calculations is an ingredient. The course does not only cover basic details but also emphasize good research practice in the field.
Taking advantage of the fact that there are typically only about 10 students, the course has been made quite interactive.
Master students
Simen Nut Hansen Eliassen (alumni), now PhD student at NTNU.
Publications
- Berland, Kristian; Chakraborty, Debajit & Thonhauser, Timo (2019). van der Waals density functional with corrected C6 coefficients. Physical review B (PRB). ISSN 2469-9950. 99(19), s 1- 12 . doi: 10.1103/PhysRevB.99.195418 Full text in Research Archive. Show summary
- Berland, Kristian; Shulumba, Nina; Hellman, Olle; Persson, Clas & Løvvik, Ole Martin (2019). Thermoelectric transport trends in group 4 half-Heusler alloys. Journal of Applied Physics. ISSN 0021-8979. 126(14), s 1- 15 . doi: 10.1063/1.5117288 Show summary
- Guzik, Matylda N.; Schrade, Matthias; Tofan, Raluca; Almeida Carvalho, Patricia; Berland, Kristian; Sørby, Magnus Helgerud; Persson, Clas; Gunnæs, Anette Eleonora & Hauback, Bjørn (2019). Long- and short-range structures of Ti1-xHfxNi1.0/1.1Sn half-Heusler compounds and their electric transport properties. CrysteEngComm. ISSN 1466-8033. 21, s 3330- 3342 . doi: 10.1039/c9ce00046a
- Schrade, Matthias; Berland, Kristian; Kosinskiy, Andrey; Heremans, Joseph P. & Finstad, Terje (2019). Shallow Impurity Band in ZrNiSn. Journal of Applied Physics. ISSN 0021-8979.
- Abu Hamed, Tareq; et, al.; Berland, Kristian; Persson, Clas; et, al. & Zarbakhsh, Javad (2018). Multiscale in modelling and validation for solar photovoltaics. EPJ Photovoltaics. ISSN 2105-0716. 9 . doi: 10.1051/epjpv/2018008
- Berland, Kristian & Persson, Clas (2018). Thermoelectric transport of GaAs, InP, and PbTe: Hybrid functional with kp interpolation versus scissor-corrected generalized gradient approximation. Journal of Applied Physics. ISSN 0021-8979. 123, s 205703 . doi: 10.1063/1.5030395 Full text in Research Archive.
- Løvvik, Ole Martin & Berland, Kristian (2018). Predicting the thermoelectric figure-of-merit from first principles. Materials Today: Proceedings. ISSN 2214-7853. 5(4), s 10227- 10234 . doi: 10.1016/j.matpr.2017.12.269
- Zamulko, Sergii; Berland, Kristian & Persson, Clas (2018). Optical properties of Cu2ZnSn(S(x)Se(1-x))4 by first-principles calculations. Physica Status Solidi (a) applications and materials science. ISSN 1862-6300. 215(17), s 1- 7 . doi: 10.1002/pssa.201700945 Full text in Research Archive.
- Berland, Kristian; Jiao, Yiao; Lee, Jung-Hoon; Rangel, Tonatiuh; Neaton, Jeffrey B. & Hyldgaard, Per (2017). Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules. Journal of Chemical Physics. ISSN 0021-9606. 146(23), s 234106 . doi: 10.1063/1.4986522 Full text in Research Archive.
- Berland, Kristian & Persson, Clas (2017). Enabling accurate first-principle calculations of electronic properties with a corrected kp scheme. Computational materials science. ISSN 0927-0256. 134, s 17- 24 . doi: 10.1016/j.commatsci.2017.03.017
- Eliassen, Simen Nut Hansen; Katre, Anikta; Madsen, Georg; Persson, Clas; Løvvik, Ole Martin & Berland, Kristian (2017). Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes. Physical review B (PRB). ISSN 2469-9950. 95(4) . doi: 10.1103/PhysRevB.95.045202 Full text in Research Archive. Show summary
- Schrade, Matthias; Berland, Kristian; Eliassen, Simen Nut Hansen; Guzik, Matylda Natalia; Echevarria-Bonet, Cristina; Sørby, Magnus Helgerud; Jenus, Petra; Hauback, Bjørn; Tofan, Raluca; Gunnæs, Anette Eleonora; Persson, Clas; Løvvik, Ole Martin & Finstad, Terje (2017). The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X=Hf, Zr, Ti) half-Heusler alloys. Scientific Reports. ISSN 2045-2322. 7 . doi: 10.1038/s41598-017-14013-8 Full text in Research Archive.
- Schröder, Elsebeth; Cooper, Valentino R; Berland, Kristian; Lundqvist, Bengt I; Hyldgaard, Per & Thonhauser, T (2017). The vdW-DF Family of Non-Local Exchange-Correlation Functionals, In Gino Otero de la Roza & Gino DiLabio (ed.), Non-covalent Interactions in Quantum Chemistry and Physics. Elsevier. ISBN 9780128098356. Chapter 8.
- Berland, Kristian; Song, Xin; Carvalho, Patricia; Persson, Clas; Finstad, Terje & Løvvik, Ole Martin (2016). Enhancement of thermoelectric properties by energy filtering: Theoretical potential and experimental reality in nanostructured ZnSb. Journal of Applied Physics. ISSN 0021-8979. 119(12) . doi: 10.1063/1.4944716 Full text in Research Archive. Show summary
- Boström, Mathias; Malyi, Oleksandr; Thiyam, Priyadarshini; Berland, Kristian; Brevik, Iver Håkon; Persson, Clas & Parsons, Drew F. (2016). The influence of Lifshitz forces and gas on premelting of ice within porous materials. Europhysics letters. ISSN 0295-5075. 115(1) . doi: 10.1209/0295-5075/115/13001 Full text in Research Archive.
- Rangel, Tonatiuh; Berland, Kristian; Sharifzadeh, Sahar; Brown-Altvater, Florian; Lee, Kyuho; Hyldgaard, Per; Kronik, Leeor & Neaton, Jeffrey B. (2016). Structural and excited-state properties of oligoacene crystals from first principles. Physical Review B. Condensed Matter and Materials Physics. ISSN 1098-0121. 93(11) . doi: 10.1103/PhysRevB.93.115206
- Berland, Kristian; Cooper, Valentino R; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T; Hyldgaard, Per & Lundqvist, Bengt I (2015). van der Waals forces in density functional theory: a review of the vdW-DF method. Reports on progress in physics (Print). ISSN 0034-4885. 78(6) . doi: 10.1088/0034-4885/78/6/066501
- Thonhauser, T.; Zuluaga, S.; Carter, C. A.; Berland, Kristian; Schröder, Elsebeth & Hyldgaard, Per (2015). Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks. Physical Review Letters. ISSN 0031-9007. 115(13) . doi: 10.1103/PhysRevLett.115.136402
- Berland, Kristian; Borck, Øyvind & Hyldgaard, Per (2011). Van der Waals density functional calculations of binding in molecular crystals. Computer Physics Communications. ISSN 0010-4655. 182(9), s 1800- 1804 . doi: 10.1016/j.cpc.2010.12.025
- Sun, Dezheng; Kim, Dae-Ho; Le, Duy; Borck, Øyvind; Berland, Kristian; Kim, Kwangmoo; Lu, WenHao; Zhu, YeMing; Luo, MiaouMiaou; Wyrick, Jonathan; Cheng, ZiHai; Einstein, TL; Rahman, Talat; Hyldgaard, Per & Bartels, Ludwig (2010). Effective elastic properties of a van der Waals molecular monolayer at a metal surface. Physical Review B. Condensed Matter and Materials Physics. ISSN 1098-0121. 82(20) . doi: 10.1103/PhysRevB.82.201410 Show summary
- Løvvik, Ole Martin; Berland, Kristian; Remonato, Filippo; Sagvolden, Espen; Flage-Larsen, Espen; Schrade, Matthias; Tanusilp, S.; Kurosaki, K.; Tabib, Mandar; Persson, Clas; Shulumba, Nina; Hellman, Olle & Skomedal, Gunstein (2019). Screening thermoelectric materials with ab initio atomistic modelling and machine learning techniques.
- Berland, Kristian (2018). Accelerated discovery of new materials.
- Berland, Kristian (2018). Electronic and optical properties in density functional theory and beyond. Show summary
- Berland, Kristian (2018). Non-local correlation functionals: Asymptotics versus expansion in GGA.
- Berland, Kristian (2018). Strategies to improve thermoelectric transport: Insights from first-principle studies on Half Heuslers.
- Berland, Kristian (2018). The van der Waals density functional.
- Berland, Kristian (2018). van der Waals density functional theory. Show summary
- Berland, Kristian; Chakraborty, Debajit & Thonhauser, T (2018). Recent developments in van der Waals density functional theory and its future.
- Berland, Kristian; Eliassen, Simen Nut Hansen; Løvvik, Ole Martin; Persson, Clas & Schrade, Matthias (2018). Computational Engineering of Thermoelectric Materials.
- Boström, Mathias; Thiyam, Priydarshini; Fiedler, Johannes; Persson, Clas; Berland, Kristian; Buhmann, Stefan Yoshi; Brevik, Iver Håkon; Shajesh, K. V. & Parsons, Drew F. (2018). A habitat for life.
- Berland, Kristian (2017). Perspectives on van der Waals functionals.
- Berland, Kristian; Eliassen, Simen Nut Hansen; Schrade, Matthias; Tofan, Raluca; Guzik, Matylda Natalia; Gunnæs, Anette Eleonora; Finstad, Terje; Katre, Anikta; Madsen, Georg; Persson, Clas & Løvvik, Ole Martin (2017). Using theory to understand thermoelectric materials.
- Berland, Kristian; Løvvik, Ole Martin & Persson, Clas (2017). How hybrid exchange affects thermoelectric transport properties of GaAs, PbTe, Cu2Se, and half Heuslers: Accurate grid sampling enabled with a corrected k.p scheme.
- Berland, Kristian & Persson, Clas (2017). Computing accurate dielectric functions and transport properties of semiconductors with help of a new k.p based interpolation scheme.
- Berland, Kristian & Persson, Clas (2017). The need for dense Brillouin zone sampling in transport and optical calculations... and how to deal with it.
- Berland, Kristian; Zamulko, Sergii & Persson, Clas (2017). Comparison of hybrid functional and GGA for transport and excited-state properties of bulk semiconductors.
- Berland, Kristian; Zamulko, Sergii & Persson, Clas (2017). Resolving fine features of the dielectric function: Computational issues and opportunities.
- Guzik, Matylda N.; Schrade, Matthias; Tofan, Raluca; Berland, Kristian; Gunnæs, Anette Eleonora; Persson, Clas; Sørby, Magnus Helgerud & Hauback, Bjørn (2017). Structural Investigation of Ti1-xHfxNiySn Half-Heusler Compounds.
- Løvvik, Ole Martin; Shulumba, Nina; Hellman, Olle; Persson, Clas & Berland, Kristian (2017). Predicted figure-of-merit of half-Heusler alloys - importance of scattering mechanisms.
- Schrade, Matthias; Berland, Kristian; Guzik, Matylda Natalia; Løvvik, Ole Martin & Finstad, Terje (2017). Why does the thermal conductivity of XNiSn vary for nominally identical samples?.
- Zamulko, Sergii; Berland, Kristian; Li, Shu-yi; Platzer-Björkman, Charlotte & Persson, Clas (2017). Theoretical and experimental analysis of optical properties of Cu2ZnSn(S,Se)4solar absorbers.
- Zamulko, Sergii; Chen, Rongzhen; Berland, Kristian & Persson, Clas (2017). First-principles analysis of Cu2Zn(Sn,Si/Ge)(S/Se)4 and Cu2ZnSn(S,Se)4 alloys..
- Berland, Kristian; Eliassen, Simen Nut Hansen; Katre, A; Madsen, Georg; Løvvik, Ole Martin & Persson, Clas (2016). Optimizing the thermoelectric properties of (TiHfZr)NiSn alloys.
- Berland, Kristian; Eliassen, Simen Nut Hansen; Katre, Anikta; Madsen, Georg; Persson, Clas & Løvvik, Ole Martin (2016). How to bring down the thermal conductivity of MNiSn Half-Heuslers - a theoretical analysis.
- Berland, Kristian & Persson, Clas (2016). A corrected k.p scheme for accurate electronic properties.
- Berland, Kristian & Persson, Clas (2016). Enabling accurate transport calculations with a k.p-method based interpolation scheme: Applications to thermoelectric properties.
- Berland, Kristian; Persson, Clas & Tomic, Stanko (2016). STSM Report: Connecting the ab initio atomistic with continuum modeling: parameterization.
- Eliassen, Simen Nut Hansen; Berland, Kristian & Løvvik, Ole Martin (2016). A first principles study of lattice thermal conductivity in XNiSn (X = Ti, Zr, Hf) half-Heusler alloys for thermoelectric applications.
- Løvvik, Ole Martin; Eliassen, Simen Nut Hans; Berland, Kristian; Song, Xin; Schrade, Matthias; Shulumba, N.; Hellman, O.; Katre, A & Madsen, G. (2016). Predicting the thermoelectric figure of merit from first principles.
- Løvvik, Ole Martin; Eliassen, Simen Nut Hansen & Berland, Kristian (2016). Transport calculations of thermoelectric materials from first principles.
- Løvvik, Ole Martin; Eliassen, Simen Nut Hansen; Berland, Kristian & Peters, Thijs (2016). Transport in materials – understanding the motion of electrons, atoms, and phonons.
- Løvvik, Ole Martin; Eliassen, Simen Nut Hansen; Berland, Kristian & Peters, Thijs (2016). Transport properties of functional materials – understanding the motion of electrons, atoms, and phonons.
- Schrade, Matthias; Echevarria-Bonet, Cristina; Eliassen, Simen Nut Hansen; Berland, Kristian; Persson, Clas; Tofan, Raluca; Løvvik, Ole Martin; Gunnæs, Anette Eleonora & Finstad, Terje (2016). Thermal Properties of XNiSn(X = Hf, Zr, Ti) half Heusler Alloys.
- Schrade, Matthias; Echevarria-Bonet, Cristina; Guzik, Matylda Natalia; Tofan, Raluca; Gunnæs, Anette Eleonora; Eliassen, Simen Nut Hansen; Berland, Kristian; Persson, Clas; Løvvik, Ole Martin & Finstad, Terje (2016). Thermal properties of XNiSN (X = Ti, Zr, Hf) half Heusler alloys.
- Tofan, Raluca; Echevarria-Bonet, Cristina; Berland, Kristian; Schrade, Matthias; Sørby, Magnus Helgerud; Hauback, Bjørn Christian; Persson, Clas; Prytz, Øystein; Hansen, Vidar & Gunnæs, Anette Eleonora (2016). Microstructural characterization of spark plasma sintered (X,X’)NiSn half‐Heusler alloys.
- Tofan, Raluca; Echevarria-Bonet, Cristina; Berland, Kristian; Schrade, Matthias; Sørby, Magnus Helgerud; Hauback, Bjørn Christian; Persson, Clas; Prytz, Øystein; Hansen, Vidar & Gunnæs, Anette Eleonora (2016). The effect of spark plasma sintering on structure and phase stability in half-Heusler thermoelectric alloys.
- Zamulko, Sergii; Berland, Kristian; Platzer-Björkman, Charlotte & Persson, Clas (2016). First-principles analysis of Cu2ZnSn(S,Se)4 alloys for solar cell application.
- Berland, Kristian; Lee, Kyuho; Sharifzadeh, Sahar & Neaton, Jeffrey B. (2015). Electronic and optical properties of a metal-organic framework with ab initio many-body perturbation theory.
- Berland, Kristian; Lindberg, Per Filip & Persson, Clas (2015). Solceller kommer til å være overalt. Aftenposten Viten.
- Berland, Kristian & Persson, Clas (2015). The role of the exchange account in density functional theory calculations of thermoelectric properties.
- Eliassen, Simen Nut Hansen; Berland, Kristian & Løvvik, Ole Martin (2015). FIRST PRINCIPLE CALCULATIONS OF THERMAL CONDUCTIVITY IN HALF-HEUSLER COMPOUNDS.
- Gordillo, Tonatiuh Rangel; Sharifzadeh, Sahar; Berland, Kristian; Altvater, Florian; Lee, Kyuho; Hyldgaard, Per; Kronik, Leeor & Neaton, Jeffrey B. (2015). Van der Waals Dispersion Interactions and Excited States of Oligoacene Molecular Crystals.
- Hyldgaard, Per; Berland, Kristian & Schröder, Elsebeth (2015). A van der Waals density functional built upon the electron-gas foundation.
- Løvvik, Ole Martin; Eliassen, Simen Nut Hansen; Berland, Kristian; Flage-Larsen, Espen; Jensen, Ingvild Julie Thue; Peters, Thijs & Carvalho, Patricia (2015). Transport Properties of Materials from First Principles.
- Løvvik, Ole Martin; Eliassen, Simen Nut Hansen; Berland, Kristian; Peters, Thijs & Song, Xin (2015). Nanostructures for energy applications - a brief tour of activities in Oslo.