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A new method for calculation of the exchange potential in the SCF LCAOXαapproach

✍ Scribed by E. Z. Liverts

Publisher
SP MAIK Nauka/Interperiodica
Year
1990
Tongue
English
Weight
152 KB
Volume
30
Category
Article
ISSN
0022-4766

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It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po