Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble

Abstract

Petr Lazar,1,* Tomáš Bučko,2,3,† and Jürgen Hafner4 1Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, Tr. 17. Listopadu 12, 771 46 Olomouc, Czech Republic 2Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava… (More)

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