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RESEARCH PRODUCT
Electronic structure of MnAl3+- and MnAl2+-doped YAlO3: Prediction from the first principles
Anatoli I. PopovSergei PiskunovInta Isakovičasubject
Materials scienceDopantBand gapOrganic ChemistryAb initio02 engineering and technologyElectronic structure021001 nanoscience & nanotechnology01 natural sciencesMolecular physicsAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic MaterialsInorganic ChemistryCrystal0103 physical sciencesSupercell (crystal)Density functional theoryOrthorhombic crystal systemElectrical and Electronic EngineeringPhysical and Theoretical Chemistry010306 general physics0210 nano-technologySpectroscopydescription
Abstract The atomic structure and electronic properties of Mn3+ and Mn2+ ions substituted for the host Al at YAlO3 have been studied from the first principles. The 2 × 2 × 2 supercell adopted for the bulk crystal phase of P b n m symmetry allows us to simulate substitutional point defect with concentration of about 3%. To perform ab initio modeling of Mn-doped YAlO3 we were using approach of hybrid exchange-correlation functional HSE within density functional theory. We predict a decrease of the Mn O bond covalency in the doped crystal with respect to the Al O bond of ideal orthorhombic YAlO3. Relatively large displacement of Y and Al atoms nearest to the F 0 -center inserted to stabilize the Mn2+ ion of Mn:YAlO3 (0.17 A towards the defect) influences the YAlO3 electronic structure. This leads to the presence of energy levels in the band gap of Mn-doped YAlO3. The F-center attracts ∼ 0.54 e, while the rest electron density from the missing O2− is localized mostly on the closest Mn2+ dopant.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-11-01 | Optical Materials |