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First-principles studies of spin-orbital physics in pyrochlore oxides

Strongly Correlated Electrons 2019-06-07 v2

Abstract

The pyrochlore oxides A2B2A_2B_2O7_7 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 4dd and 5dd pyrochlore oxides with BB=Mo, Os, and Ir. In these studies, the spin-orbit coupling and local electron correlations are treated within the LDA+UU and LDA+dynamical mean-field theory formalisms. We also discuss the technical aspects of these calculations.

Keywords

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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Published version

R2 v1 2026-06-23T04:49:09.468Z