کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1518476 | 1511630 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 66, Issue 12, December 2005, Pages 2192–2196
Journal: Journal of Physics and Chemistry of Solids - Volume 66, Issue 12, December 2005, Pages 2192–2196
نویسندگان
B. Barbiellini, A. Bansil,