GW approximation with LSDA+U method and applications to NiO, MnO, and V$_2$O$_3$
Abstract
A GW approximation (GWA) method named U+GWA is proposed, where we can start GWA with more localized wave functions obtained by the local spin-density approximation (LSDA)+U method. Then GWA and U+GWA are applied to MnO, NiO, and VO in antiferromagnetic phase. The band gaps and energy spectra show an excellent agreement with the experimentally observed results and are discussed in details. The calculated width of d-bands of VO is much narrower than that of the observed one which may be a mixture of t multiplet and single electron t level. GWA or U+GWA does not work also in the paramagnetic phase of VO and the reason for thois is clarified. The method of the unique choice of on-site Coulomb interaction is discussed in details. The criterion for whether we should adopt GWA or U+GWA is discussed and is assessed with the help of the off-diagonal elements of the self-energy.
Cite
@article{arxiv.0809.4568,
title = {GW approximation with LSDA+U method and applications to NiO, MnO, and V$_2$O$_3$},
author = {S. Kobayashi and Y. Nohara and S. Yamamoto and T. Fujiwara},
journal= {arXiv preprint arXiv:0809.4568},
year = {2008}
}
Comments
To appear in Phys. Rev. B