Full orbital calculation scheme for materials with strongly correlated electrons
نویسندگان
چکیده
V. I. Anisimov,1 D. E. Kondakov,1 A. V. Kozhevnikov,1 I. A. Nekrasov,1 Z. V. Pchelkina,1 J. W. Allen,2 S.-K. Mo,2 H.-D. Kim,3 P. Metcalf,4 S. Suga,5 A. Sekiyama,6 G. Keller,7 I. Leonov,7 X. Ren,7 and D. Vollhardt7 1Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620219 Yekaterinburg GSP-170, Russia 2Randall Laboratory of Physics, University of Michigan, Ann Arbor, Michigan 48109, USA 3Pohang Accelerator Laboratory, Pohang 790-784, Korea 4Department of Physics, Purdue University, West Lafayette, Indiana 47907, USA 5Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan 6Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan 7Theoretical Physics III, Center for Electronic Correlations and Magnetism, University of Augsburg, D-86135 Augsburg, Germany sReceived 24 July 2004; revised manuscript received 11 November 2004; published 21 March 2005d
منابع مشابه
Iterative Perturbation Theory for Strongly Correlated Electron Systems with Orbital Degeneracy
A new scheme of the iterative perturbation theory is proposed for the strongly correlated electron systems with orbital degeneracy. The method is based on the modified self-energy of Yeyati, et al. which interpolates between the weak and the strong correlation limits, but a much simpler scheme is proposed which is useful in the case of the strong correlation with orbital degeneracy. It will be ...
متن کاملAb initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Conventional density functional theory DFT fails for materials with strongly correlated electrons, such as late transition metal oxides. Large errors in the intra-atomic Coulomb and exchange interactions are the source of this failure. The DFT+U method has provided a means, through empirical parameters, to correct these errors. Here, we present a systematic ab initio approach in evaluating the ...
متن کاملTowards a full ab initio theory of strong electronic correlations in nanoscale devices.
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open d- or f-shells. The method combines Kohn-Sham density functional theory for treating the weakly interacting electrons on a static mean-field level with non-perturbative many-body methods for the strongly interacting elect...
متن کاملStructural relaxation due to electronic correlations in the paramagnetic insulator KCuF3.
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion ...
متن کاملبرهمکنشهای فوق ریز در بلور USb2
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interactions on the magnetic structure in USb2 compound. The investigation were performed applying the so called “band corr...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2005