6533b7d7fe1ef96bd1267cc5

RESEARCH PRODUCT

First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3

Mikhail G. BrikVladimir PankratovChong-geng MaAleksejs GopejenkoAnatoli I. PopovInta IsakovičaMichal PiaseckiSergei Piskunov

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Electronic structureMaterials scienceBand gap02 engineering and technologyElectronic structureYAlO301 natural sciencesMolecular physicsArticleIonCondensed Matter::Materials Science0103 physical sciencesAtomPhysics::Atomic and Molecular ClustersGeneral Materials ScienceAb initio modelling010302 applied physicsTi-dopantDopantYAlO<sub>3</sub>substitutional point defectsSubstitutional point defects021001 nanoscience & nanotechnologyelectronic structureChemical bondLinear combination of atomic orbitalsab initio modelling:NATURAL SCIENCES [Research Subject Categories]Density functional theory0210 nano-technology

description

M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2.

yearjournalcountryeditionlanguage
2021-09-26
10.3390/ma14195589https://www.mdpi.com/1996-1944/14/19/5589