Phase transition and thermodynamic properties of TiO2 from first-principles calculations

Chinese Physics B

Volumn 18, Issue 1, 2009, Pages 269-274

  Yu, Jing Xin ^a   Fu, Min ^a   Ji, Guang Fu ^a,b   Chen, Xiang Rong ^a,c  

^a SICHUAN UNIVERSITY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

^c INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

Author keywords

Local density approximation; Thermodynamic property; TiO2; Transition phase

Indexed keywords

DENSITY FUNCTIONAL THEORY; OXIDE MINERALS; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES; TITANIUM DIOXIDE; TITANIUM OXIDES;

AB-INITIO; CELL VOLUMES; COLUMBITE STRUCTURES; DENSITY FUNCTIONAL THEORY METHODS; EXPERIMENTAL DATUM; FIRST-PRINCIPLES CALCULATIONS; LOCAL DENSITY APPROXIMATION; PLANE WAVES; PRESSURE TRANSITIONS; PRESSURE-INDUCED PHASE TRANSITIONS; PSEUDOPOTENTIAL; QUASI-HARMONIC DEBYE MODELS; RUTILE STRUCTURES; TEMPERATURE-INDUCED PHASE TRANSITIONS; THEORETICAL RESULTS; THERMAL EXPANSION CO-EFFICIENT; TIO2; TRANSITION PHASE; ZERO TEMPERATURES;

PHASE TRANSITIONS;

EID: 62649163722     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/18/1/043     Document Type: Article

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