Crystal band structure from the embedded cluster

The embedded cluster method for ion–covalent crystal band structure calculations is proposed. This method uses the results of embedded cluster electronic structure calculations within one‐determinant Hartree–Fock approximations. The band structure of high‐temperature cubic phase ZrO2 crystal is calculated and found to be in good agreement with calculations in the literature, which applied periodic boundary conditions at the same theory level. © 2013 Wiley Periodicals, Inc. 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.