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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 SrZrO3 bulk and on the ZrO2-terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four...
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