Application of the exact muffin-tin orbitals theory: the spherical cell approximation
2000 (English)In: Computational materials science, ISSN 0927-0256, Vol. 18, no 1, 24-38 p.Article in journal (Refereed) Published
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.), Lectures on Methods of Electronic Structure Calculations, Word Scientific, Singapore, 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 screened KKR (Korringa-Kohn-Rostoker) method which is able to treat large overlapping potential spheres. Within the present implementation of the EMTO theory the one-electron equations are solved exactly using Green's function formalism, and Poisson's equation is solved within the spherical cell approximation (SCA). To demonstrate the accuracy of the SCA-EMTO method, test calculations have been carried out.
Place, publisher, year, edition, pages
2000. Vol. 18, no 1, 24-38 p.
structural-properties, ground-state, metals, scheme, energy, phase
IdentifiersURN: urn:nbn:se:kth:diva-19876ISI: 000088005900005OAI: oai:DiVA.org:kth-19876DiVA: diva2:338568
QC 201005252010-08-102010-08-10Bibliographically approved