Abstract

Presented work is devoted to theoretical investigation of possible self-trapped exciton (STE) configuration in corundum crystal. Our study is based on ab initio calculations performed in CRYSTAL09 program package by means of Hartree-Fock and hybrid functional B3LYP (B3LYP40 and B3LYP30) methods. Charge density distribution of presented defect configuration and its geometry relaxation were obtained. Hybrid methods delocalize hole component of STE over two near oxygen atoms in comparative proportion. Orientation of STE in crystal is close to be perpendicular to z -axis, i.e. it lies mainly in horizontal plane. All calculations were carried out using periodic boundary conditions and full relaxation of supercell. STE luminescence energy was found to be 4.96 eV for HF, 5.01 eV for B3LYP40 and 4.84 eV for B3LYP30.
Original languageEnglish
Pages (from-to)36-39
Number of pages4
JournalИзвестия высших учебных заведений. Физика
Volume57
Issue number12-3
Publication statusPublished - 2014

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Excitons
crystal
supercell
corundum
luminescence
defect
boundary condition
geometry
oxygen
Crystals
Corundum
Charge density
Crystal orientation
energy
Luminescence
Boundary conditions
Atoms
Defects
Oxygen
Geometry

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  • 29.00.00 PHYSICS

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Cite this

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title = "CONFIGURATION OF SELF-TRAPPED EXCITON IN AL 2O 3",
abstract = "Presented work is devoted to theoretical investigation of possible self-trapped exciton (STE) configuration in corundum crystal. Our study is based on ab initio calculations performed in CRYSTAL09 program package by means of Hartree-Fock and hybrid functional B3LYP (B3LYP40 and B3LYP30) methods. Charge density distribution of presented defect configuration and its geometry relaxation were obtained. Hybrid methods delocalize hole component of STE over two near oxygen atoms in comparative proportion. Orientation of STE in crystal is close to be perpendicular to z -axis, i.e. it lies mainly in horizontal plane. All calculations were carried out using periodic boundary conditions and full relaxation of supercell. STE luminescence energy was found to be 4.96 eV for HF, 5.01 eV for B3LYP40 and 4.84 eV for B3LYP30.",
author = "Kuznetsov, {Alexsey Yurevich} and Botov, {Michael Alexseevich} and Sobolev, {Alexandr Borisovich} and Makarov, {Andrey Sergeevich}",
year = "2014",
language = "English",
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pages = "36--39",
journal = "Известия высших учебных заведений. Физика",
issn = "0021-3411",
publisher = "Национальный исследовательский Томский государственный университет",
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TY - JOUR

T1 - CONFIGURATION OF SELF-TRAPPED EXCITON IN AL 2O 3

AU - Kuznetsov, Alexsey Yurevich

AU - Botov, Michael Alexseevich

AU - Sobolev, Alexandr Borisovich

AU - Makarov, Andrey Sergeevich

PY - 2014

Y1 - 2014

N2 - Presented work is devoted to theoretical investigation of possible self-trapped exciton (STE) configuration in corundum crystal. Our study is based on ab initio calculations performed in CRYSTAL09 program package by means of Hartree-Fock and hybrid functional B3LYP (B3LYP40 and B3LYP30) methods. Charge density distribution of presented defect configuration and its geometry relaxation were obtained. Hybrid methods delocalize hole component of STE over two near oxygen atoms in comparative proportion. Orientation of STE in crystal is close to be perpendicular to z -axis, i.e. it lies mainly in horizontal plane. All calculations were carried out using periodic boundary conditions and full relaxation of supercell. STE luminescence energy was found to be 4.96 eV for HF, 5.01 eV for B3LYP40 and 4.84 eV for B3LYP30.

AB - Presented work is devoted to theoretical investigation of possible self-trapped exciton (STE) configuration in corundum crystal. Our study is based on ab initio calculations performed in CRYSTAL09 program package by means of Hartree-Fock and hybrid functional B3LYP (B3LYP40 and B3LYP30) methods. Charge density distribution of presented defect configuration and its geometry relaxation were obtained. Hybrid methods delocalize hole component of STE over two near oxygen atoms in comparative proportion. Orientation of STE in crystal is close to be perpendicular to z -axis, i.e. it lies mainly in horizontal plane. All calculations were carried out using periodic boundary conditions and full relaxation of supercell. STE luminescence energy was found to be 4.96 eV for HF, 5.01 eV for B3LYP40 and 4.84 eV for B3LYP30.

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JO - Известия высших учебных заведений. Физика

JF - Известия высших учебных заведений. Физика

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