?Non-muffin tin? corrections of the SCF X?-SW Method. I
| Autor: | I. R. Rubin, V. A. Lobatch, B. V. Shulgin |
|---|---|
| Rok vydání: | 1987 |
| Předmět: |
Scattering
Ionic bonding Mineralogy chemistry.chemical_element Electronic structure Condensed Matter Physics Molecular physics Atomic and Molecular Physics and Optics Symmetry (physics) Condensed Matter::Materials Science chemistry Chemical bond Cluster (physics) SPHERES Physical and Theoretical Chemistry Tin |
| Zdroj: | International Journal of Quantum Chemistry. 32:193-205 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.560320205 |
| Popis: | The recently developed crystalline cluster method within the framework of the Johnson multiple scattering technique was successfully used in calculations of ionic cubic crystals and the defects with a cubic symmetry. In this paper a simple way of extension of the method to noncubic systems by a partial elimination of “muffin-tin” approximation (MTA) is proposed. The procedure suggested does reduce the intermediate integrals to the one-dimensional ones, and they are calculated analytically. It is supposed that an approach of taking into account the nonspherical shape of the potential inside the “muffin-tin” (MT) spheres will be effective in crystals with an ionic type of chemical bond. |
| Databáze: | OpenAIRE |
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