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The electronic structure calculations of the graphite intercalation compounds based on the SCF-DV-Xα cluster model

✍ Scribed by S. Ohnishi; M. Tsukada; S. Sugano


Publisher
Elsevier Science
Year
1981
Weight
346 KB
Volume
105
Category
Article
ISSN
0378-4363

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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