Electronic structure of negative oxygen ion in ZrO2 crystal

Abstract

AbstractWith a rapid downscaling of the complementary metal‐oxide‐semiconductor (CMOS) devices, the ZrO2 becomes a promising candidate for application in microelectronic and therefore the information about the electronic structure of the perfect and defect ZrO2 crystal becomes important. In the present study, the local orbital Hartree–Fock approximation was applied to the ZrO2 crystal electronic structure calculations. The noncanonical orbitals localized on ions were employed, which are the solutions of the Hartree–Fock equations for ions in the confining potential simulating the crystal environment. The confining potential was calculated selfconsistently to bring the minimum to the crystal energy. The cluster expansion for the crystal energy was employed. The general idea of the method is similar to that of the study (1978, 20, 565), devoted to the electronic structure calculations of MgO crystal. In the present study, the more complicated system is considered. First, ZrO2 crystal has lower symmetry, and second the d‐orbitals are present among ions occupied orbitals. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007