Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1518476 | Journal of Physics and Chemistry of Solids | 2005 | 5 Pages |
Abstract
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy of a majority or minority spin electron resulting from its interaction with the associated exchange and correlation holes by using appropriate spin-resolved pair correlation functions. A version of the method for treating systems with localized orbitals, including the case of partially filled metallic bands, is considered. Illustrative results on Cu are presented.
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Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
B. Barbiellini, A. Bansil,