S. Piskunov

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cond-mat.mtrl-sci2012

Electronic structure of cubic ScF $_{3}$ from first-principles calculations

P. Zhgun, D. Bocharov, S. Piskunov +2

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF $_{3}$ ) perovskite. Using modified hybrid exchange-…

cond-mat.mtrl-sci2004

Ab initio calculations of the atomic and electronic structures for ABO3 perovskite (001) surfaces

S. Piskunov, E. A. Kotomin, E. Heifets

We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atom…

Electronic structure of cubic ScF3​ from first-principles calculations

Ab initio calculations of the atomic and electronic structures for ABO3 perovskite (001) surfaces

Electronic structure of cubic ScF $_{3}$ from first-principles calculations