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 $k$.
© 2016 Publisher M.V.Lomonosov Moscow State University
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
Department of Solid-State Physics, Faculty of Physics, Moscow State University, Leninskie Gory, Moscow, 119992, Russia