Structural stabilities, electronic and optical properties of CaF2 under high pressure: A first-principles study

Computational Materials Science

Volumn 47, Issue 1, 2009, Pages 41-45

  Cui, Shouxin ^a   Feng, Wenxia ^a   Hu, Haiquan ^a   Feng, Zhenbao ^a   Wang, Yuanxu ^b  

^a LIAOCHENG UNIVERSITY   (China)

^b HENAN UNIVERSITY   (China)

Author keywords

Ab initio calculations; Electronic structure; Insulators; Phase transition

Indexed keywords

AB INITIO CALCULATIONS; BAND GAPS; CHARGE-DENSITY DISTRIBUTION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY OF STATE; ELECTRONIC BAND STRUCTURE; EXPERIMENTAL VALUES; FIRST-PRINCIPLES STUDY; HIGH PRESSURE; INSULATORS; IONIC CHARACTER; METALLIZATIONS; STRUCTURAL DATA; STRUCTURAL STABILITIES; TRANSITION PRESSURE;

CALCIUM; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; METALLIZING; OPTICAL PROPERTIES; STABILITY;

PHASE TRANSITIONS;

EID: 70350566559     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.06.011     Document Type: Article

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