A method for the calculation of improved band gaps in the crystal orbital formalism
✍ Scribed by Michael C. Böhm
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 310 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0038-1098
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📜 SIMILAR VOLUMES
## Abstract With a linear relativistic method we calculated the band structure of gold. A comparison with the results of a RAPW calculation shows that the deviation is about 3%. The effort of computational time is for the linear method considerably smaller than for the RAPW method.
A previously described method for the evaluation of multi-centre integrah using gaussian function expansions of orbital products is rigorously tested. The ground state of the permarqanate ion was studied by an ab iaitio SCP MO ulculetion using a minimal basis set of contracted geussian functions of