First-principles study of rutile-to-fluorite transition

Jisuan Wuli/Chinese Journal of Computational Physics

Volumn 28, Issue 1, 2011, Pages 111-118

  Zhou, Zhijian ^a   Hu, Yanfei ^a,b  

^a SICHUAN UNIVERSITY OF SCIENCE AND ENGINEERING   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Density functional theory; Quasi harmonic Debye model; Thermodynamic properties; TiO2; Transition phase

Indexed keywords

FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; HEAT CAPACITIES; PLANE WAVE; PSEUDOPOTENTIALS; QUASI-HARMONIC DEBYE MODEL; THERMAL EXPANSION COEFFICIENTS; TIO; TRANSITION PHASE; TRANSITION PRESSURE;

DENSITY FUNCTIONAL THEORY; FLUORSPAR; HARMONIC ANALYSIS; OXIDE MINERALS; PHONONS; TEMPERATURE; THERMAL EXPANSION;

PHASE TRANSITIONS;

EID: 79953116853     PISSN: 1001246X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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