Search results for "ABO3 perovskites"

showing 3 items of 3 documents

Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures

2022

We acknowledge the financial support from the funder—Latvian Council of Science. The funding number is: Grant No. LZP-2020/1-0345. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence, has received funding from the European Unions Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART-2.

ABO3 perovskites(001)interfaces:NATURAL SCIENCES::Physics [Research Subject Categories]BaTiO3/SrTiO3SrZrO3/PbZrO3ABO<sub>3</sub> perovskites; (001)interfaces; BaTiO<sub>3</sub>/SrTiO<sub>3</sub>; PbTiO<sub>3</sub>/SrTiO<sub>3</sub>; SrZrO<sub>3</sub>/PbZrO<sub>3</sub>Condensed Matter PhysicsElectronic Optical and Magnetic MaterialsCondensed Matter
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Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites

2018

This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.

B3LYPBand gapABO3 perovskitesPopulation02 engineering and technology01 natural scienceslcsh:ChemistryCrystalAb initio quantum chemistry methodsComputational chemistry0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Surface layer010306 general physicseducationPerovskite (structure)(0 0 1) surfaceseducation.field_of_studyCondensed matter physicsChemistryRelaxation (NMR)General Chemistry021001 nanoscience & nanotechnologyB3PWlcsh:QD1-999Chemical bondAb initio calculations0210 nano-technologyJournal of Saudi Chemical Society
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Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces

2020

We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. According to the ab initio calculation results, all ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface upper-layer atoms relax inwards towards the crystal bulk, all second-layer atoms relax upwards and all third-layer atoms, again, relax inwards. The ReO2-terminated ReO3 and ZrO2-terminated SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface band gaps at the &Gamma

B3LYPMaterials scienceReO<sub>3</sub>Band gapABO3 perovskitesGeneral Chemical EngineeringPopulationab initio methodsAb initio02 engineering and technology010402 general chemistry01 natural sciencesMolecular physicsInorganic ChemistryCrystalABO<sub>3</sub> perovskitesAb initio quantum chemistry methodsAtomlcsh:QD901-999:NATURAL SCIENCES:Physics [Research Subject Categories]ReO3General Materials ScienceeducationPerovskite (structure)education.field_of_studyAb initio methods021001 nanoscience & nanotechnologyCondensed Matter Physics0104 chemical sciencesB3PWChemical bond(001) surfacelcsh:Crystallography0210 nano-technologyCrystals
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