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

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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…