ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320205
Permalink
