Temperature-driven stabilization of fcc-ThH2 from first-principles theory coupled with lattice dynamics

Computational Materials Science

Volumn 98, Issue , 2015, Pages 15-17

  Liu, Jun Bing ^a   Wang, Bao Tian ^a   Liang, Jiu Qing ^a  

^a SHANXI UNIVERSITY   (China)

Author keywords

First principles calculation; Phonon dispersion

Indexed keywords

CALCULATIONS; CRYSTAL LATTICES; LATTICE VIBRATIONS; PHONONS;

FACE CENTERED CUBIC STRUCTURE; FINITE TEMPERATURES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES THEORY; FORCE CALCULATION; LATTICE DYNAMICS METHODS; PHONON DISPERSIONS; TEMPERATURE-INDUCED;

LATTICE THEORY;

EID: 84910603241     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.10.055     Document Type: Article

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