6533b7d5fe1ef96bd1264f0b
RESEARCH PRODUCT
First Principles Calculations of Atomic and Electronic Structure of TiAl3+- and TiAl2+-Doped YAlO3
Sergei PiskunovAleksejs GopejenkoVladimir PankratovInta IsakovičaChong-geng MaMikhail G. BrikMichal PiaseckiAnatoli I. Popovsubject
Ti-dopantTechnologyMicroscopyQC120-168.85YAlO<sub>3</sub>TQH201-278.5substitutional point defectselectronic structureEngineering (General). Civil engineering (General)TK1-9971Descriptive and experimental mechanicsab initio modellingElectrical engineering. Electronics. Nuclear engineeringTA1-2040description
In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti3+ and Ti2+ ions substituted for the host Al atom in orthorhombic Pbnm bulk YAlO3 crystals. The disordered crystalline structure of YAlO3 was modelled in a large supercell containing 160 atoms, allowing simulation of a substitutional dopant with a concentration of about 3%. In the case of the Ti2+-doped YAlO3, compensated F-center (oxygen vacancy with two trapped electrons) is inserted close to the Ti to make the unit cell neutral. Changes of the interatomic distances and angles between the chemical bonds in the defect-containing lattices were analyzed and quantified. The positions of various defect levels in the host band gap were determined.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-09-01 | Materials |