Theoretical studies of a three-band Hubbard model with a strong spin-orbit coupling for 5d transition metal oxide Sr2IrO4

Tomonori Shirakawa, Hiroshi Watanabe, Seiji Yunoki

Research output: Contribution to journalArticle

Abstract

Motivated by recent experiments on Sr2IrO4, we study the ground state properties of a two-dimensional three-band Hubbard model with a strong relativistic spin-orbit coupling. Using the exact diagonalization technique, the dynamical magnetic structure factor M(q, ω) is calculated to examine the low-energy magnetic excitations. We find that the low-energy excitations in M(q, ω) are well described by an effective Heisenberg model composed of a local Kramers doublet of an effective total angular momentum Jeff | - | = 1/2. The antiferromagnetic exchange interaction estimated from M(q, ω) is as large as ∼ 80 meV, which is in good quantitative agreement with experiments. To study a possible long-range ordered state in the thermodynamic limit, we use the variational cluster approximation based on the self-energy functional theory, which is parallelized to accelerate the calculations. We find the ground state where the local Kramers doublet is in-plane antiferromagnetic ally ordered.

Original languageEnglish
Article number012068
JournalJournal of Physics: Conference Series
Volume454
Issue number1
DOIs
Publication statusPublished - 2013
Externally publishedYes

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metal oxides
transition metals
orbits
ground state
excitation
energy
angular momentum
thermodynamics
approximation
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Theoretical studies of a three-band Hubbard model with a strong spin-orbit coupling for 5d transition metal oxide Sr2IrO4 . / Shirakawa, Tomonori; Watanabe, Hiroshi; Yunoki, Seiji.

In: Journal of Physics: Conference Series, Vol. 454, No. 1, 012068, 2013.

Research output: Contribution to journalArticle

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