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First-principles study of defect-induced potentials inCa2CuO2Cl2
Physical Review B
The local atomic and electronic structures of the Na and K impurities and the vacancy at the Ca site ͑Na Ca , K Ca , and V Ca ͒, and their induced electrostatic potentials in Ca 2 CuO 2 Cl 2 have been investigated by using the GGA+ U approach. It is found that Na Ca and K Ca are markedly relaxed toward the Cl plane from the original Ca site. When V Ca exists, its neighboring Ca approaches the vacancy site, and Cl and O are relaxed outwardly. From the analyses of the local electrostaticdoi:10.1103/physrevb.80.085120 fatcat:csm3ahxz4rb7phisjeamezcrxe