Using quasiparticle self-consistent GW calculations, we re-examined the electronic structure of Sr2RuO4 and SrRuO3. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and GGA (generalized gradient approximation) are reasonably well captured by QSGW self-energy without any {\it ad hoc} parameter or any ambiguity related to the double-counting and the downfolding issues. While the spectral weight transfer to the lower and upper Hubbard band is not observed, the noticeable bandwidth reduction and effective mass enhancement are obtained. Important features in the electronic structures that have been debated over the last decades such as the photoemission spectra at around −3 eV in Sr2RuO4 and the half-metallicity for SrRuO3 are discussed in the light of our QSGW results and in comparison with the previous studies. The promising aspects of QSGW are highlighted as the first-principles calculation method to describe the moderately correlated 4d transition metal oxides along with its limitations.
@article{arxiv.1507.08746,
title = {Quasiparticle self-consistent GW calculation of Sr$_2$RuO$_4$ and SrRuO$_3$:},
author = {Hyeonsang Ryee and Seung Woo Jang and Hiori Kino and Takao Kotani and Myung Joon Han},
journal= {arXiv preprint arXiv:1507.08746},
year = {2016}
}