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- W1967874195 abstract "Carrier locations of hole-doped and electron-doped high- T c copper oxides in their ground states were determined by quantum chemical calculations. We have used a cluster surrounded by point charges. The used point charge arrangement produces a potential which simulates the functional form of the Madelung potential completely. Our calculation includes electronic correlations especially of on-site Coulomb repulsion of the Cu atom, which is the most important near the half-filling of the ground state. The doped hole will occupy the oxygen 2p π band. The doped electron will occupy the Cu 4s band. In the hole-doped and the electron-doped copper oxide, a moment on the Cu 3d x 2 – y 2 orbital will remain." @default.
- W1967874195 created "2016-06-24" @default.
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- W1967874195 date "1989-09-15" @default.
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- W1967874195 title "Quantum Chemical Calculations of Ground Electronic State of High-TcCopper Oxides" @default.
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- W1967874195 doi "https://doi.org/10.1143/jpsj.58.3264" @default.
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