The high-pressure phase transition of TiS2 from first-principles calculations

Solid State Sciences

Volumn 12, Issue 10, 2010, Pages 1786-1790

  Yu, Fei ^a,b   Sun, Jiu Xun ^a,c   Zhou, Yong Hong ^b  

^a UNIVERSITY OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b CHINA WEST NORMAL UNIVERSITY   (China)

^c RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Density functional theory; Electronic structure; High pressure; Phase transition

Indexed keywords

BULK MODULUS; ELECTRONIC TRANSITION; EQUATION OF STATE; FIRST-ORDER PHASE TRANSITIONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HIGH PRESSURE; HIGH-PRESSURE PHASE; HIGH-PRESSURE PHASE TRANSITIONS; PLANE WAVE; PSEUDOPOTENTIALS; SEMI-METALS; STRUCTURAL PHASE TRANSITION; STRUCTURAL STABILITIES; TRANSITION PRESSURE; TYPE STRUCTURES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; LOCAL DENSITY APPROXIMATION; STABILITY;

PHASE TRANSITIONS;

EID: 77956967266     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2010.07.031     Document Type: Article

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