Application of the exact muffin-tin orbitals theory: the spherical cell approximation
By L. Vitos, H. Skriver, Börje Johansson, J. K. C. M. T. Group, P. Department, Uppsala University, Center for Atomic-scale Materials Physics, T. Denmark, R. I. F. Physics, Budapešť. 2000
277 citations recorded by the source corpus.
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.
Subfields: Atmospheric Science, Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry
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In Atomic and Molecular Physics, and Optics
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Citations in the corpus
- Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one (2015, methodology): “We therefore resort in the present work to the exact muffin-tin orbitals (EMTO) method [32–35] within the framework of density functional theory (DFT) [36,37].”
- Novel Co-rich high entropy alloys with superior tensile properties (2019, methodology): “[21], and the Kohn–Sham equations were solved using the exact muffin-tin orbitals method (EMTO) [22,23].”