Structural, elastic, electronic and optical properties of various mineral phases of TiO2 from first-principles calculations

Physica Scripta

Volumn 89, Issue 7, 2014, Pages

  Liu, Qi Jun ^a   Zhang, Ning Chao ^a   Liu, Fu Sheng ^a   Liu, Zheng Tang ^b  

^a SOUTHWEST JIAOTONG UNIVERSITY   (China)

^b NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

density functional theory; elastic constants; electronic structure

Indexed keywords

BAND STRUCTURE; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTIC MODULI; ELECTRONIC STRUCTURE; OXIDE MINERALS; REFRACTIVE INDEX;

COMPLEX DIELECTRIC FUNCTIONS; ELECTRONIC AND OPTICAL PROPERTIES; EXTINCTION COEFFICIENTS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; PHYSICAL AND CHEMICAL PROPERTIES; TIO; ULTRASOFT PSEUDOPOTENTIALS;

TITANIUM DIOXIDE;

EID: 84903582439     PISSN: 00318949     EISSN: 14024896     Source Type: Journal    
DOI: 10.1088/0031-8949/89/7/075703     Document Type: Article

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