J. Purāns

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20122022

most citedAb initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size

32 citations · 33 across the 3 of their papers we have counts for

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cond-mat.mtrl-sci2020★ 32 cited

Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size

D. Bocharov, M. Krack, Yu. Rafalskij +2

Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher…

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-…

Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size

Electronic structure of cubic ScF3​ from first-principles calculations

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