The electronic structure of corundum (a-A&O,) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially c
(magnesite) calculated by ab initio periodic Hartree-Fock methods
β Scribed by Catti, M.; Pavese, A.; Dovesi, R.; Saunders, V. R.
- Book ID
- 118172043
- Publisher
- The American Physical Society
- Year
- 1993
- Tongue
- English
- Weight
- 472 KB
- Volume
- 47
- Category
- Article
- ISSN
- 1098-0121
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
We present the results of ab initio Hartree-Fock calculations of the LaMnO 3 (110) surface. Using seven-plane slabs, periodic in 2D and containing three formula units, we compare the properties of a stoichiometric surface with oxygen vacancies, and non-stoichiometric, defect-free surfaces, analyze t
The elastic constants of beryllium oxide are calculated at an ab initio all-electron Hartree-Fock level using an extended basis set. The addition of polarization functions to the oxygen basis set was necessary to obtain reasonable agreement with experiment in the case of the wurtzite structure while