First-principles studies of spin-orbital physics in pyrochlore oxides
Abstract
The pyrochlore oxides O exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom. Understanding the properties of these materials is a theoretical chalenge, because their intricate nature depends on material-specific details and quantum many-body effects. Here we review our recent studies based on first-principles calculations and quantum many-body theories for 4 and 5 pyrochlore oxides with =Mo, Os, and Ir. In these studies, the spin-orbit coupling and local electron correlations are treated within the LDA+ and LDA+dynamical mean-field theory formalisms. We also discuss the technical aspects of these calculations.
Cite
@article{arxiv.1810.09596,
title = {First-principles studies of spin-orbital physics in pyrochlore oxides},
author = {Hiroshi Shinaoka and Yukitoshi Motome and Takashi Miyake and Shoji Ishibashi and Philipp Werner},
journal= {arXiv preprint arXiv:1810.09596},
year = {2019}
}
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