Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations

Journal of Alloys and Compounds

Volumn 635, Issue , 2015, Pages 213-224

  Huang, Bo ^a   Duan, Yong Hua ^a,b   Sun, Yong ^a,b   Peng, Ming Jun ^a   Chen, Shuai ^a  

^a KUNMING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

Author keywords

Elastic anisotropy; First principles calculations; Hexaborides; Phase stability; Thermodynamic properties

Indexed keywords

ALKALINE EARTH METALS; ANISOTROPY; BARIUM; BORIDES; CALCIUM; DENSITY FUNCTIONAL THEORY; DISPERSIONS; ELASTIC MODULI; ELECTRONIC STRUCTURE; ENERGY GAP; LATTICE CONSTANTS; PHASE STABILITY; PHONONS; THERMODYNAMIC PROPERTIES; THERMODYNAMICS;

ANISOTROPIC ELASTIC PROPERTIES; ELASTIC ANISOTROPY; FIRST-PRINCIPLES CALCULATION; HARMONIC APPROXIMATION; HEXABORIDES; INTERNAL PARAMETERS; PHONON CALCULATION; PHONON DISPERSION RELATIONS;

CALCULATIONS;

EID: 84923923240     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2015.02.128     Document Type: Article

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