Get access

Crystal band structure from the embedded cluster


Department of Physics, St. Petersburg State University, St. Petersburg 198504, Russia. E-mail:


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.