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Maksim A. Boyko and Igor V. Abarenkov Crystal band structure from the embedded cluster International Journal of Quantum Chemistry 113

Article first published online: 20 FEB 2013 | DOI: 10.1002/qua.24410

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An embedded cluster method, based on solutions within the framework of the one-determinant Hartree–Fock approximation, for the calculation of the band structure of ion-covalent crystals is presented in this article. In the case of the high-temperature cubic phase of ZrO2 crystals the resulting band structure is found to be in good agreement with that obtained by applying periodic boundary conditions at the same level of theory.

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