Vacancy defects in strontium titanate: Ab initio calculation

Computational Materials Science

Volumn 49, Issue 4, 2010, Pages 904-909

  Djermouni, M ^a   Zaoui, A ^a   Kacimi, S ^a   Bouhafs, B ^a  

^a UNIVERSITY OF SIDI BEL ABBES   (Algeria)

Author keywords

Ab initio calculations; Electronic structure; Oxygen vacancies; Perovskites

Indexed keywords

AB INITIO CALCULATIONS; BULK MODULUS; D ORBITALS; DEFECT STATE; ELECTRON STATE; FORMATION ENERGIES; GROUND STATE PROPERTIES; IN-GAP STATE; OXYGEN DEFICIENCY; OXYGEN REMOVAL; OXYGEN VACANCY CONCENTRATION; PLANE WAVE; SRTIO; STRONTIUM TITANATE; SUPER CELL; VACANCY DEFECTS; VACANCY SITES;

CALCULATIONS; DEFECTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EQUILIBRIUM CONSTANTS; LATTICE CONSTANTS; MODEL STRUCTURES; OXYGEN; STRONTIUM; STRONTIUM TITANATES; VACANCIES;

OXYGEN VACANCIES;

EID: 77955512466     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.06.045     Document Type: Article

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