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Keywords:

  • crystal electronic structure;
  • crystal band structure;
  • cluster electronic structure;
  • embedding potential

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.