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

Abstract

The pyrochlore oxides $A_2{B}_2$O${}_7$ 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 4$d$ and 5$d$ pyrochlore oxides with $B$=Mo, Os, and Ir. In these studies, the spin-orbit coupling and local electron correlations are treated within the LDA+$U$ and LDA+dynamical mean-field theory formalisms. We also discuss the technical aspects of these calculations.

arXiv commentPublished version

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Cited by in corpus (9)

• Spin-orbit-entangled electronic phases in 4$d$ and 5$d$ transition-metal compounds
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• Material-based analysis of spin-orbital Mott insulators
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• High-pressure hydrothermal growth and characterization of Sr3Os4O14 single crystals
• Weyl-Luttinger phase transition in pyrochlore iridates revealed by Raman scattering
• Tunable zero-energy Dirac and Luttinger nodes in a two-dimensional topological superconductor