An ab initio Hartree-Fock investigation of galena (PbS)
β Scribed by M. Mian; N.M. Harrison; V.R. Saunders; W.R. Flavell
- Book ID
- 107736566
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 401 KB
- Volume
- 257
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The electronic structure of crystalline silver chloride has been studied with the ab initio Bartree-Fock program CRYSTAL. Pseudopotentials have been used for describing core electrons. The total energy versus lattice parameter curve was calculated in order to optimize the equilibrium geometry and fo
Parts of the potential energy surface of endohedral Y@C82 have been studied in a three-dimensional configuration space confined to the spatial degrees of freedom of Y. The optimized position of the endohedral atom is strongly off-center and corresponds to a pyracylene topology with Y located above a
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
Ab initio self-consistent field (SCF) Hartree-Fock (HF) calculations employing basis sets of double-zeta plus polanzation (dzP) quality are reported for C,,,. The DSh rugby-ball shaped equilibrium geometry, obtained via analytic energy derivatives, is reminiscent of C,, except for a ring of ten carb
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