Ab initio calculations of structural and electronic properties of crystal solids in density functional and pseudopotential approach in momentum space: Details and examples

V. V. Klekovkina ; R. M. Aminova

Učënye zapiski Kazanskogo universiteta. Seriâ Fiziko-matematičeskie nauki, Kazanskii Gosudarstvennyi Universitet. Uchenye Zapiski. Seriya Fiziko-Matematichaskie Nauki, Tome 151 (2009) no. 3, pp. 5-30

Résumé

The paper discusses the methods of density functional theory, pseudopotential theory and plane-wave basis set approach. These theories serve as a basis for quantum-chemical study of structural and physical-chemical properties of crystals. Structural and electronic properties of carbon, silicon, germanium and nickel crystals have been calculated. The results of calculations are compared with experimental data.

Détail

Keywords: density functional theory, local density approximation, pseudopotential method, plane-wave basis set.

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