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

L. Vitos, H. L. Skriver, B. Johansson, J. Kollár

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241 Citations (Scopus)

Abstract

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. Soc. 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.

Original languageEnglish
Pages (from-to)24-38
Number of pages15
JournalComputational Materials Science
Volume18
Issue number1
Publication statusPublished - Jul 2000

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Tin
tin
orbitals
Cell
Electronic Structure
Approximation
cells
approximation
Electronic structure
electronic structure
Singapore
Poisson equation
lectures
Poisson's equation
Green's function
Overlapping
Green's functions
Electron
formalism
Electrons

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  • Materials Science(all)

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Application of the exact muffin-tin orbitals theory : The spherical cell approximation. / Vitos, L.; Skriver, H. L.; Johansson, B.; Kollár, J.

In: Computational Materials Science, Vol. 18, No. 1, 07.2000, p. 24-38.

Research output: Contribution to journalArticle

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