Ab initio analysis of the tight-binding parameters and magnetic interactions in Na2IrO3

Kateryna Foyevtsova, Harald Olaf Jeschke, I. I. Mazin, D. I. Khomskii, Roser Valentí

Research output: Contribution to journalArticle

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Abstract

By means of density functional theory (DFT) calculations [with and without inclusion of spin-orbit (SO) coupling] we present a detailed study of the electronic structure and corresponding microscopic Hamiltonian parameters of Na2IrO3. In particular, we address the following aspects: (i) We investigate the role of the various structural distortions and show that the electronic structure of Na2IrO3 is exceptionally sensitive to structural details. (ii) We discuss both limiting descriptions for Na2IrO3 - quasimolecular orbitals (small SO limit, itinerant) versus relativistic orbitals (large SO limit, localized) - and show that the description of Na2IrO3 lies in an intermediate regime. (iii) We investigate whether the nearest neighbor Kitaev-Heisenberg model is sufficient to describe the electronic structure and magnetism in Na2IrO3. In particular, we verify the recent suggestion of an antiferromagnetic Kitaev interaction and show that it is not consistent with actual or even plausible electronic parameters. Finally, (iv) we discuss correlation effects in Na2IrO3. We conclude that while the Kitaev-Heisenberg Hamiltonian is the most general expression of the quadratic spin-spin interaction in the presence of spin-orbit coupling (neglecting single-site anisotropy), the itinerant character of the electrons in Na 2IrO3 makes other terms beyond this model (including, but not limited to, 2nd and 3rd neighbor interactions) essential.

Original languageEnglish
Article number035107
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number3
DOIs
Publication statusPublished - Jul 8 2013
Externally publishedYes

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Orbits
Electronic structure
Hamiltonians
orbits
interactions
electronic structure
Magnetism
Density functional theory
orbitals
Anisotropy
suggestion
Electrons
inclusions
density functional theory
anisotropy
electronics
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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Ab initio analysis of the tight-binding parameters and magnetic interactions in Na2IrO3. / Foyevtsova, Kateryna; Jeschke, Harald Olaf; Mazin, I. I.; Khomskii, D. I.; Valentí, Roser.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 88, No. 3, 035107, 08.07.2013.

Research output: Contribution to journalArticle

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