Date & Time |
10 November 2008 (Mon), 3:30 pm - 5:00 pm
|
|---|---|
Place |
4F seminar room, Collaborative Res. Bldg., Namiki site
|
Speaker |
Prof. Takeo Fujiwara(藤原毅夫教授)
|
Affiliation |
University of Tokyo, JST-CREST(東京大学大学総合教育研究センター, JST-CREST)
|
Title |
GWA method with LSDA+U (U+ GWA) and applications to transition metal oxides
|
Abstract |
We propose a novel GW approximation (GWA) method named U+ GWA, where we start GWA with more localized wave-functions obtained by LSDA+U method. Then U+ GWAtogether with GWA are applied to several transitionmetal oxides, MnO,NiO, V2O3 and LaMO3 (M = Ti ∼ Cu) with eigenvalue-only self-consistency. The band gaps, magnetic moments and energy spectra in these materials show an excellent agreement with the experimentally observed results. The method of the unique choice of U values will be discussed in details. The criterion whether we should adopt GWA or U+ GWA will be discussed and assessed with the help of the off-diagonal elements of the self-energy.
|
Contact |
Dr. Masao Arai(新井正男) 
|
GWA method with LSDA+U (U+ GWA) and applications to transition metal oxides
