Abstract
In recent years there has been much progress in the solution of the energy band problem i.e., the determination of the eigenvalues and eigenvectors of the Schroedinger equation for a given periodic potential. The two principal reasons for this are (i) the progress made in computer technology giving rise to bigger (i.e. larger core size) and faster computers required for the numerical solution of the Schroedinger equation, and (ii) improved methods for solving the latter equation. The main purpose of this paper is to review and critically compare some of the methods which have been developed during the past year or two for solving the energy band problem for transition metals. It will become apparent from the theory that simple metals (i.e., non-transition metals), and in particular pseudopotential theory (Harrison (1966)), can be treated as an approximation to the theory developed in section 3 of this paper.
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Dalton, N.W. (1971). Approximate KKR Band-Structure Schemes for Transition Metals. In: Marcus, P.M., Janak, J.F., Williams, A.R. (eds) Computational Methods in Band Theory. The IBM Research Symposia Series. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-1890-3_17
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DOI: https://doi.org/10.1007/978-1-4684-1890-3_17
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