Application of the exact muffin-tin orbitals theory: the spherical cell approximation

We present a self-consistent electronic structure calculation method based on the exact muffin-tin orbitals (EMTO) theory developed by O.K. Andersen, O. Jepsen and G. Krier [in: V. Kumar, O.K. Andersen, A. Mookerjee (Eds.), L ectures on Methods of Electronic Structure Calculations, Word Scientific, S ingapore, 1994, pp. 63-124] and O.K. Andersen, C. Arcangeli, R.W. Tank, T. Saha-Dasgupta, G. Krier, O. Jepsen and I. Dasgupta [Mater. Res. Sec. Symp. Proc. 491 (1998) 3-34]. The EMTO theory can be considered as an improved sc reened KKR (Korringa-Kohn-Rostoker) method which is able to treat large ove rlapping potential spheres. Within the present implementation of the EMTO t heory the one-electron equations are solved exactly using Green's function formalism, and Poisson's equation is solved within the spherical cell appro ximation (SCA). To demonstrate the accuracy of the SCA-EMTO method, test ca lculations have been carried out. (C) 2000 Elsevier Science B.V. All rights reserved.