Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble
نویسندگان
چکیده
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, Ilkovičova 6, SK-84215 Bratislava, Slovakia 3Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia 4Fakultät für Physik and Center for Computational Materials Science, Universität Wien, Sensengasse, Wien 1090, Austria (Received 21 August 2015; revised manuscript received 6 November 2015; published 1 December 2015)
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