First principles calculation of phonon dispersion, thermodynamic properties and B 1-to-B 2 phase transition of lighter alkali hydrides

Journal of Physics Condensed Matter

Volumn 19, Issue 8, 2007, Pages

  Yu, Wen ^a,b   Jin, Changqing ^a   Kohlmeyer, Axel ^c  

^a INSTITUTE OF PHYSICS   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FREE ENERGY; HYDRIDES; PHASE TRANSITIONS; PHONONS; THERMAL EXPANSION;

DENSITY FUNCTIONAL PERTURBATION THEORY (DFPT); PHASE TRANSITION PRESSURE; PHONON DISPERSION CURVES; VIBRATIONAL ENTROPY;

ALKALI METAL COMPOUNDS;

EID: 33947598865     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/19/8/086209     Document Type: Article

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