First-principles investigations on electronic and elastic properties of YX (X = N, P, As and Sb) under high pressure

Computational Materials Science

Volumn 48, Issue 1, 2010, Pages 59-64

  Hao, Aimin ^a,b   Yang, Xiaocui ^c   Wang, Xiaoyu ^a   Yu, Ruomeng ^d   Liu, Xin ^a   Xin, Wei ^a,b   Liu, Riping ^b  

^a HEBEI NORMAL UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b YANSHAN UNIVERSITY   (China)

^c BAICHENG NORMAL UNIVERSITY   (China)

^d HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Ab initio calculations; Elastic properties; High pressure; Phase transition

Indexed keywords

AB INITIO CALCULATIONS; BULK MODULUS; ELASTIC PROPERTIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; HIGH PRESSURE; HIGH-PRESSURE PHASE TRANSITIONS; PLANE-WAVE BASIS SET; PRESSURE-INDUCED PHASE TRANSITION; TRANSITION PRESSURE;

DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELASTICITY; LATTICE CONSTANTS; SODIUM CHLORIDE;

PHASE TRANSITIONS;

EID: 76449089319     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.11.037     Document Type: Article

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