کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5396256 | 1392280 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Double counting in LDAÂ +Â DMFT-The example of NiO
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
An intrinsic issue of the LDAÂ +Â DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge-transfer system NiO in the LDAÂ +Â DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitly treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic. We propose a reasonable scheme for the determination of double-counting corrections for insulating systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 181, Issue 1, July 2010, Pages 11-15
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 181, Issue 1, July 2010, Pages 11-15
نویسندگان
M. Karolak, G. Ulm, T. Wehling, V. Mazurenko, A. Poteryaev, A. Lichtenstein,