First-principles study of the electronic and optical properties of rutile TiO2

Physica B: Condensed Matter

Volumn 404, Issue 16, 2009, Pages 2111-2116

  Baizaee, S M ^a   Mousavi, N ^a  

^a VALI E ASR UNIVERSITY OF RAFSANJAN   (Iran)

Author keywords

Electronic structure; Engel Vosko GGA formalism; FP LAPW; GGA; Optical properties

Indexed keywords

BAND STRUCTURE CALCULATION; BULK MODULUS; COMPLEX DIELECTRIC FUNCTIONS; DENSITY OF STATE; ENGEL-VOSKO GGA FORMALISM; EXCHANGE CORRELATION ENERGY; EXPERIMENTAL DATA; FIRST-PRINCIPLES STUDY; FP-LAPW; FREQUENCY-DEPENDENT; FULL POTENTIAL-LINEARIZED AUGMENTED PLANE WAVES; GENERALIZED GRADIENT APPROXIMATIONS; GGA; LATTICE PARAMETERS; REFLECTIVITY SPECTRA; REFRACTIVE INDEX AND BAND GAP; RUTILE TIO; TOTAL ENERGY; ZERO-FREQUENCY LIMIT;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LITHIUM BATTERIES; OXIDE MINERALS; REFRACTIVE INDEX; TITANIUM OXIDES;

STRUCTURAL PROPERTIES;

EID: 67650122082     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2009.01.014     Document Type: Article

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