Regensburg 1998 – scientific programme

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O: Oberflächenphysik

O 9: Elektronische Struktur (Experiment und Theorie)(I)

O 9.8: Talk

Monday, March 23, 1998, 18:00–18:15, H37

Surface electronic structure by linear methods of band theory — •E.E. Krasovskii and W. Schattke — Institut für Theoretische Physik, Christian-Albrechts-Universität, Leibnizstrasse 15, D-24118 Kiel

We present a variational method to solve the Schrödinger equation for a semi-infinite crystal. The trial function satisfies by construction the equation (H−E)Ψ = 0 both in the crystal and in the vacuum half-spaces. The compex band structure of the semi-infinite crystal is generated by the inverse extended linear augmented plane wave k^→ · p^→ method [1]. Instead of matching the solutions at a number of planes we employ a continuous and smooth trial function and solve the equation δ || (H−E)Ψ ||=0 in the surface region. The formalism is shown to be applicable to potentials of general shape in the surface region. The procedure is applied to calculations of LEED spectra. Examples for Li, Cu, and Nb metals and for 1T chalcogenides are presented.

[1] E.E.Krasovskii, W.Schattke Phys.Rev. B 56 (1997) in press.