Presented work is devoted to theoretical investigation of possible self-trapped exciton (STE) configuration in titanium oxide (anatase) crystal. Our study is based on ab-initio calculations performed in CRYSTAL09 program package by means of Hartree-Fock and hybrid functional B3LYP30 (30 % of exact exchange) methods. Charge density distribution of presented defect configuration and its geometry relaxation were obtained. HF method delocalize electron of STE over two nearest-neighbor titanium atoms in equal proportion while hybrid method locate STE electron at single atom. All calculations were carried out using periodic boundary conditions and full relaxation of supercell. STE luminescence energy was found to be 3.50 eV for HF and 2.26 eV for B3LYP30.
|Publicación||Известия высших учебных заведений. Физика|
|Estado||Published - 2016|
Level of Research Output
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