Search results for "Bulk F center"

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First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers

2016

Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…

Band gapChemistryMaterials Science (miscellaneous)Ab initioBulk F center02 engineering and technology021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesSrZrO3Electronic Optical and Magnetic Materials(001) surface F-CenterCrystalChemical bondAb initio quantum chemistry methodsVacancy defect0103 physical sciencesMaterials ChemistryDensity functional theoryAb initio calculationsAtomic physics010306 general physics0210 nano-technologyPerovskite (structure)Computational Condensed Matter
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