Electronic structure and thermodynamic properties of millerite NiS from first principles: Complex fermi surface and large thermal expansion coefficient

Computational Materials Science

Volumn 83, Issue , 2014, Pages 412-417

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

^a CHANGSHA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b GUANGXI UNIVERSITY   (China)

^c XIANGTAN UNIVERSITY   (China)

Author keywords

Fermi surface; Millerite; Thermal expansion coefficient; Thermodynamic properties

Indexed keywords

HARMONIC APPROXIMATION; MILLERITE; PERFORMANCE DEGRADATION; PHONON DISPERSIONS; PHONON FREQUENCIES; PHYSICAL AND CHEMICAL PROPERTIES; TEMPERATURE DEPENDENT; THERMAL EXPANSION COEFFICIENTS;

ELECTRONIC STRUCTURE; EXPERIMENTS; FERMI SURFACE; GLASS; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES;

SULFIDE MINERALS;

EID: 84890481939     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.11.048     Document Type: Article

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