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• W1987388081 abstract "The electron-electron correlation has been considered by using the local-spin-density approximation (LSDA) with on-site Coulomb interaction in the first-principles discrete variational cluster method. Based on the correction to LSDA, we have carried out self-consistent electronic-structure calculations for the strongly correlated electronic systems of ${mathrm{La}}_{2}$${mathrm{CuO}}_{4}$ and ${mathrm{YBa}}_{2}$${mathrm{Cu}}_{3}$${mathrm{O}}_{6}$. In contrast to LSDA, the LSDA+U calculations reveal the experimentally observed antiferromagnetic and insulating ground state. The energy gap for these compounds is of a charge-transfer character, and the values of the energy gap and Cu magnetic moment are in good agreement with experiments. The orbital character of the states near the Fermi level in ${mathrm{La}}_{2}$${mathrm{CuO}}_{4}$ and ${mathrm{YBa}}_{2}$${mathrm{Cu}}_{3}$${mathrm{O}}_{6}$ is discussed and a comparison with experiments is made." @default.
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• W1987388081 date "1994-05-01" @default.
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• W1987388081 title "Electronic structure of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>La</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:…" @default.
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• W1987388081 doi "https://doi.org/10.1103/physrevb.49.12159" @default.
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