Ab initioHartree-Fock study of tetragonal and cubic phases of zirconium dioxide
- 1 January 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 45 (2) , 592-601
- https://doi.org/10.1103/physrevb.45.592
Abstract
The structural and electronic properties of cubic and tetragonal zirconia () are studied using a periodic ab initio Hartree-Fock method. Only valence electrons are treated explicitly, while effective core potentials are used for describing core electrons. The equilibrium geometries and elastic properties of the two phases are studied, and the mechanism of phase transition is discussed, with possible effects of applied pressure being taken into consideration. The analysis of the electronic structure shows appreciable departure from a purely ionic type of bond.
Keywords
This publication has 25 references indexed in Scilit:
- Phase transitions and elasticity in zirconiaPhysica B+C, 1988
- Total energy calculations for ZrO2Physica B+C, 1988
- Structures of ZrO2 polymorphs at room temperature by high-resolution neutron powder diffractionActa crystallographica Section B, Structural science, crystal engineering and materials, 1988
- Parameter‐Free Equation‐of‐State Calculations for MgO and ZrO2Journal of the American Ceramic Society, 1985
- Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgThe Journal of Chemical Physics, 1985
- Structure and Ionic Mobility of Zirconia at High TemperatureJournal of the American Ceramic Society, 1985
- A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solidsTheoretical Chemistry Accounts, 1975
- Approximate calculation of the correlation energy for the closed shellsTheoretical Chemistry Accounts, 1975
- Self-Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater-Type Orbitals. Extension to Second-Row MoleculesThe Journal of Chemical Physics, 1970
- The crystal structure of tetragonal ZrO2Acta Crystallographica, 1962