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Academic Interests

My research interests are in the field of the electronic structure, with a specific focus in Density Functional Theory (DFT). Within my current project, I am carrying on an investigation of possible battery materials (both electrodes and electrolytes) for novel lithium/sodium based applications. This study involves the calculation of the electronic and structural properties for a variety of materials, as well as the characterisation of ionic diffusivity. The latter is calculated using the state-of-the-art implementation of the nudged elastic band (NEB) method. The project involves close collaboration with the experimental section of the research group.


I have a solid background in condensed matter physics, developed during my bachelor and master at the University of Trieste, and further expanded during my PhD at King's College London with concept closely related to atomistic materials science.  My former projects include the investigation of the atomistic mechanism of graphene growth on metallic surfaces (work which was initiated during my MSc) and the characterisation of the mechanical properties of Ni-based alloys (PhD project). Within the first project, density functional theory (DFT) calculations, augmented with semi-empirical van der Waals corrections, are employed to obtain accurate adsorption properties. This work includes the calculation of a number of transition barriers using the nudged elastic band (NEB) method to characterise the growth mechanism of a graphene layer and to understand the role of hydrogen on experimentally relevant adsorption geometries. Within the latter project, DFT is coupled to a classical interatomic potential to perform QM/MM simulations of dislocation glide in Ni-based alloys.


  • Oct. 2007 – Sept. 2010 BSc  Physics, University of Trieste
  • Oct. 2010 – Sept. 2012 MSc Physics, University of Trieste
  • Oct. 2012 – Sept. 2016 PhD Physics, King's College London (link-to-thesis)

Community Contributions

  • Reviewer for:
    1. Electrochimica Acta, Elsevier
    2. Computational Condensed Matter
  • Contributor to the QUIP package: link



  • 29 Jan.–01 Feb. 2019 Operando Surface Catalysis meeting (OPSCAT): link contributive talk "Adatom-promoted growth of grapgene on a Ni(111) substrate" University of Oslo

  • 13th–15th Jan. 2019 attending the SMN Winter Seminar, Bardøla Høyfjellshotell, Geilo, Norway

  • 04–05 June 2018: Kick-off meeting India – Norway partnership for Research and Education in Materials for energy and environment (INNOREM). Contributive talk "Computational modelling of STM images: graphene on Ni(111)", University of Oslo
  • 16 March 2018 - the final part of the work regarding graphene growth on nickel is published in Science. Links to press release  EnglishItalian
  • 18 Sept. 2017:  attending the 24th WIEN2k workshop (link) Vienna, Austria
Tags: SMN


  • Vajeeston, P.; Bianchini, F.; Fjellvåg, H. "First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs", Energies 2019, 12, 224. doi:10.3390/en12020224.


  • Rasukkannu, M.; Velauthapillai, D.; Bianchini, F.; Vajeeston, P. "Properties of Novel Non-Silicon Materials for Photovoltaic Applications: A First-Principle Insight", Materials 2018, 11. doi:10.3390/ma11102006.


  • Patera, L.L.; Bianchini, F.; Africh, C.; Dri, C.; Soldano, G.; Mariscal, M.M.; Peressi, M.; Comelli, G. "Real-time imaging of adatom-promoted graphene growth on nickel", Science. 359, 1243–1246 doi:10.1126/science.aan8782.


  • Finkelstein, Y.; Moreh, R.; Bianchini, F.; Vajeeston, P. "Anisotropy of the proton kinetic energy in ice Ih", Surface Science 2019, 679, 174–179. doi:10.1016/j.susc.2018.09.010.


  • Bianchini, F.; Fjellvåg, H.; Vajeeston, P. "Non-hexagonal Na Sublattice Reconstruction in the Super-Ionic Conductor Na2Zn2TeO6: Insights from Ab Initio Molecular Dynamics", The Journal of Physical Chemistry C 2019, 123, 4654–4663. doi:10.1021/acs.jpcc.8b10362.


  • Bianchini, F.; Fjellvåg, H.; Vajeeston, P. "A first-principle investigation of the Li diffusion mechanism in the super-ionic conductor lithium orthothioborate Li3BS3 structure", Materials Letters 2018, 219, 186–189. doi:10.1016/j.matlet.2018.02.083.


  • Bianchini, F.; Fjellvåg, H.; Vajeeston, P. "First-principles study of the structural stability and electrochemical properties of Na2MSiO4 (M = Mn, Fe, Co and Ni) polymorphs", Phys. Chem. Chem. Phys. 2017, 19, 14462–14470. doi:10.1039/C7CP01395G.


  • Bianchini, F.; Kermode, J.R.; De Vita, A. "Modelling defects in Ni–Al with EAM and DFT calculations", Modelling Simul. Mater. Sci. Eng. 2016, 24, 045012. doi:10.1088/0965-0393/24/4/045012.


  • Bianchini, F.; Fjellvåg, H.; Vajeeston, P. "A first principle comparative study of the ionic diffusivity in LiAlO2 and NaAlO2 polymorphs for solid-state battery applications", Phys. Chem. Chem. Phys. 2018, 20, 9824–9832. doi:10.1039/c8cp00715b.


  • Bianchini, F.; Fjellvåg, H.; Vajeeston, P. "A first-principle study of NaMPO4 (M = Mn , Fe , Co , Ni) possible novel structures as cathode materials for sodium-ion batteries: Structural and electrochemical characterisation", Materials Chemistry and Physics 2018, 219, 212–221.   doi:10.1016/j.matchemphys.2018.08.007.


  • Bianchini, F.; Patera, L.L.; Peressi, M.; Africh, C.; Comelli, G. "Atomic scale identification of coexisting graphene structures on Ni(111). Journal of Physical Chemistry Letters", 2014, 5, 467–473  doi:10.1021/jz402609d.


  • Patera, L.L.; Bianchini, F.; Troiano, G.; Dri, C.; Cepek, C.; Peressi, M.; Africh, C.; Comelli, G. "Temperature-driven changes of the graphene edge structure on Ni(111): Substrate vs hydrogen passivation", Nano Letters 2015, 15, 56–62. doi:10.1021/nl5026985

Published Dec. 12, 2016 8:08 AM - Last modified Mar. 4, 2019 10:24 AM