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RESEARCH PRODUCT

Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces

Roberts EglitisRan JiaJuris PuransAnatoly I. PopovJ. Gabrusenoks

subject

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-technology

description

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

yearjournalcountryeditionlanguage
2020-08-24Crystals
10.3390/cryst10090745http://dx.doi.org/10.3390/cryst10090745