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The self-consistent band structure and total energy calculation for NbN by LMTO method

✍ Scribed by E.S. Alekseev; A.F. Tatarchenko


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
218 KB
Volume
73
Category
Article
ISSN
0038-1098

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A model for self-consistent cluster calc
✍ B. Cartling; B. Roos; U. Wahlgren πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 451 KB

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