Software tools for thermodynamic calculation of mechanically unstable phases from first-principles data

出版年份 2019 全文链接

标题

作者

关键词

Statistical physics and thermodynamics, Anharmonic lattice dynamics, Software, Free energy calculation, Phonon instability, First-principles calculation

出版物

COMPUTER PHYSICS COMMUNICATIONS

Volume -, Issue -, Pages -

出版商

Elsevier BV

发表日期

2019-01-22

DOI

10.1016/j.cpc.2019.01.008

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