6533b824fe1ef96bd1280950
RESEARCH PRODUCT
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
Anatoli I. PopovAnatoli I. PopovM. PutninaSergei PiskunovInta Isakovičasubject
010302 applied physicsMaterials sciencePhysics and Astronomy (miscellaneous)DopantBand gapGeneral Physics and AstronomyIonic bondingElectronic structure01 natural sciencesCrystallographic defectCrystalCrystallographyAb initio quantum chemistry methods0103 physical sciencesDensity functional theory010306 general physicsdescription
The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn2+ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn2+ dopant in YAlO3 affects the electronic structure of a host material inducing three defect energy levels in the band gap.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-12-01 | Low Temperature Physics |