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Eliminating poles in the KKR determinant in band-structure calculations

A.F. Tatarchenko, A.A. Katsnel'son, L.I. Yastrebov

Moscow University Physics Bulletin 1985. 40. N 2. P. 98

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Annotation

The determinant of the secular equation for calculating the band structure by the method due to Korringa, Kohn, and Rostoker (KKR) has poles at $E= |k+G_n|^2$, where $G_n$ are the reciprocal-lattice vectors. It is shown that one can obtain an equation having a matrix whose elements and determinant are continuous functions of the energy over a particular range. This eliminates the difficulties in calculating the spectrum near the poles and enables one to alternate the calculation throughout the energy range for a given wave vector $k$.

Authors
A.F. Tatarchenko, A.A. Katsnel'son, L.I. Yastrebov
Department of Solid-State Physics, Faculty of Physics, Moscow State University, Leninskie Gory, Moscow, 119992, Russia
Issue 2, 1985

Moscow University Physics Bulletin

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