Large unit cell calculations of solids in the CNDO approximation

Autor:	Robert A. Evarestov, V. A. Lovchikov
Rok vydání:	1977
Předmět:	Lithium fluoride Diamond engineering.material Condensed Matter Physics Electronic Optical and Magnetic Materials CNDO/2 chemistry.chemical_compound chemistry Linear combination of atomic orbitals engineering Molecule Atomic physics Electronic band structure Unit (ring theory) Parametrization
Zdroj:	Physica Status Solidi (b). 79:743-751
ISSN:	1521-3951 0370-1972
DOI:	10.1002/pssb.2220790241
Popis:	Equations are obtained describing in the CNDO approximation the electronic states of solids in the framework of the large unit cell approach. The CNDO approximation is applied to first timefor three-dimensional crystals (diamond and lithium fluoride). The applicability of the CNDO parametrization suggested for molecules for the calculation of electronic states of solids is discussed. The results obtained are compared with those of band structure calculations using the LCAO approximation. [Russian Text Ignored].
Databáze:	OpenAIRE
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