Search results for "B3PW"

showing 3 items of 3 documents

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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Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure

2021

This research was partly funded by the Latvian Council of Science project No. LZP‐ 2020/2‐0009 (for R. Eglitis), as well as the ERAF Project No. 1.1.1.1/18/A/073. We express our gratitude for the financial support from Latvian–Ukraine cooperation Project No. Latvia–Ukraine LV‐ UA/2021/5. 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 Pro‐ gramme H2020‐WIDESPREAD01‐2016‐2017‐Teaming Phase2 under Grant Agreement No. 739508, project CAMART2.

Surface (mathematics)B3LYPMaterials sciencePhysics and Astronomy (miscellaneous)General Mathematicschemistry.chemical_element02 engineering and technologyABO3 high symmetry cubic perovskites01 natural sciencesElectric chargeMolecular physicsABO<sub>3</sub> high symmetry cubic perovskitesab initio computationsVacancy defect0103 physical sciencesQA1-939Computer Science (miscellaneous)010306 general physicsPerovskite (structure)<i>F</i>-centerCharge (physics)F‐center021001 nanoscience & nanotechnologySymmetry (physics)B3PWchemistryChemistry (miscellaneous):NATURAL SCIENCES [Research Subject Categories]FluorineAb initio computationsAb initio computations0210 nano-technologyMathematicsSymmetry
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