Regensburg 1998 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 24: Poster II

HL 24.95: Poster

Mittwoch, 25. März 1998, 10:30–19:00, A

An Alternative Full-Potential ELAPW Method — •F. Starrost, E. E. Krasovskii, and W. Schattke — Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, Leibnizstr. 15, 24118 Kiel

This new combination of the extended LAPW-k^→·p^→ method [1] with a plane-wave basis set [2] offers a scheme for self-consistent full-potential calculations alternative to the well-known FLAPW technique. The valence density is expanded in a Fourier series. The number of Fourier constituents retained depends upon the desired accuracy of the potential. For the core density the muffin-tin representation is adopted. Correspondingly the combined representation is used for the crystal potential. To solve the Schrödinger equation the wave function is expressed in terms of APWs.
In the k^→·p^→ method, the matrix elements of the Hamiltonian are evaluated once for each iteration, which makes the algorithm fast. By construction the density is smooth everywhere in the unit cell. We demonstrate the properties of the algorithm using simple, transition, and noble metals as examples, the latter being the hardest task for the presented procedure.

[1] E. E. Krasovskii, W. Schattke, Solid State Commun. 93, 775 (1995)

[2] F. Starrost, E. E. Krasovskii, W. Schattke, Verhandl. DPG (VI) 32, 701 (1997)