Search results for "YAlO3"

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

2021

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 H202…

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
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Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations

2019

We greatly acknowledge the financial support via Latvian-Ukrainian Joint Research Project No. LV-UA/2018/2, Latvian Council of Science Grant No. 2018/2-0083 “Theoretical prediction of hybrid nanostructured photocatalytic materials for efficient water splitting”, Latvian Council of Science Grant No. 2018/1-0214 as well as ERAF Project No. 1.1.1.1/18/A/073.

Surface (mathematics)Ab initio calculationB3LYPMaterials scienceStatistical and Nonlinear Physics02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnologyCondensed Matter PhysicsYAlO301 natural sciencesMolecular physics0104 chemical sciencesAb initio quantum chemistry methods(111) surfaces:NATURAL SCIENCES:Physics [Research Subject Categories]surface energies0210 nano-technology
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