Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: A comparative density functional theory study with and without correction for on-site Coulomb interaction

Journal of Chemical Physics

Volumn 138, Issue 24, 2013, Pages

  Zhang, Wei Bing ^a,b   Li, Jie ^a   Tang, Bi Yu ^b,c  

^a CHANGSHA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b GUANGXI UNIVERSITY   (China)

^c XIANGTAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETIC PHASE; COULOMB INTERACTION ENERGY; DENSITY FUNCTIONAL THEORY STUDIES; DFT + U CALCULATIONS; ELECTRONIC CORRELATION; EXCHANGE-CORRELATION FUNCTIONALS; GENERAL GRADIENT APPROXIMATION; PERDEW-BURKE-ERNZERHOF;

ANTIFERROMAGNETISM; COULOMB INTERACTIONS; DENSITY FUNCTIONAL THEORY; LATTICE CONSTANTS; NICKEL; PARAMAGNETISM; TEMPERATURE;

LOW TEMPERATURE PROPERTIES;

NICKEL; NICKEL SULFIDE;

ARTICLE; CHEMISTRY; COMPARATIVE STUDY; ELECTRON; PHASE TRANSITION; QUANTUM THEORY; TEMPERATURE;

ELECTRONS; NICKEL; PHASE TRANSITION; QUANTUM THEORY; TEMPERATURE;

EID: 84879908993     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4811281     Document Type: Article

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