First-principles investigations on electronic, elastic and thermodynamic properties of ZrC and ZrN under high pressure

Materials Chemistry and Physics

Volumn 129, Issue 1-2, 2011, Pages 99-104

  Hao, Aimin ^a,b   Zhou, Tiejun ^b   Zhu, Yan ^b   Zhang, Xinyu ^a   Liu, Riping ^a  

^a YANSHAN UNIVERSITY   (China)

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

Author keywords

Elastic property; Electronic property; High pressure; Thermodynamic property

Indexed keywords

ELASTIC PROPERTIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; FUNCTION OF PRESSURE; HIGH PRESSURE; PLANE-WAVE BASIS SET; PRESSURE-INDUCED STRUCTURES; TRANSITION PRESSURE;

CALCULATIONS; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; SODIUM CHLORIDE; THERMODYNAMICS;

ZIRCONIUM COMPOUNDS;

EID: 79958837319     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2011.03.060     Document Type: Article

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