First-principles study of structural stabilities, electronic and elastic properties of BaF2 under high pressure

Computational Materials Science

Volumn 49, Issue 3, 2010, Pages 530-534

  Yang, Xiaocui ^a   Hao, Aimin ^b,c   Wang, Xiaoming ^c   Liu, Xin ^c   Zhu, Yan ^b,c  

^a BAICHENG NORMAL UNIVERSITY   (China)

^b YANSHAN UNIVERSITY   (China)

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

Author keywords

Elastic property; First principles calculations; High pressure; Structure transition

Indexed keywords

BAND GAPS; ELASTIC PROPERTIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HIGH PRESSURE; HIGH-PRESSURE STRUCTURES; METALLIZATIONS; PLANE-WAVE BASIS SET; PRESSURE-INDUCED STRUCTURES; STRUCTURAL STABILITIES; THEORETICAL INVESTIGATIONS; TRANSITION PRESSURE;

BARIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELASTICITY; ENERGY GAP; ORGANIC POLYMERS; PRESSURE EFFECTS; STABILITY;

STRUCTURAL PROPERTIES;

EID: 77955472082     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.05.045     Document Type: Article

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