First-principles calculations of the electronic structure of α-PbO2-type TiO2

Kuangwu Yanshi/ Journal of Mineralogy and Petrology

Volumn 28, Issue 3, 2008, Pages 14-18

  Liu, Wei Ping ^a   Wu, Xiu Ling ^a,b   Meng, Da Wei ^a   Yu, Mei Hua ^b   Chen, Hong ^a   Zhang, Zheng Jie ^a   Zheng, Jian Ping ^a  

^a CHINA UNIVERSITY OF GEOSCIENCES   (China)

^b GUANGXI UNIVERSITY   (China)

Author keywords

PbO2 type TiO2; Electronic structure; First principles; High pressure phase

Indexed keywords

ANATASE TIO; BAND GAPS; CELL PARAMETERS; EXPERIMENTAL DATUMS; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATIONS; GENERALIZED GRADIENT APPROXIMATIONS; HIGH-PRESSURE PHASE; IN LINES; PHOTOCATALYTIC EFFECTS; POTENTIAL METHODS; SEMI-CONDUCTORS;

CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ENERGY GAP; GALLIUM ALLOYS; SOLID STATE PHYSICS; TITANIUM DIOXIDE; TITANIUM OXIDES;

ELECTRONIC STRUCTURE;

ANATASE; CATALYSIS; CRYSTAL STRUCTURE; ELECTRICAL CONDUCTIVITY; LEAD; PHOTOCHEMISTRY;

EID: 56749105525     PISSN: 10016872     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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