Na 2IrO 3 as a molecular orbital crystal

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

Research output: Contribution to journalArticle

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Abstract

Contrary to previous studies that classify Na 2IrO 3 as a realization of the Heisenberg-Kitaev model with a dominant spin-orbit coupling, we show that this system represents a highly unusual case in which the electronic structure is dominated by the formation of quasimolecular orbitals (QMOs), with substantial quenching of the orbital moments. The QMOs consist of six atomic orbitals on an Ir hexagon, but each Ir atom belongs to three different QMOs. The concept of such QMOs in solids invokes very different physics compared to the models considered previously. Employing density functional theory calculations and model considerations we find that both the insulating behavior and the experimentally observed zigzag antiferromagnetism in Na 2IrO 3 naturally follow from the QMO model.

Original languageEnglish
Article number197201
JournalPhysical Review Letters
Volume109
Issue number19
DOIs
Publication statusPublished - Nov 7 2012
Externally publishedYes

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molecular orbitals
orbitals
crystals
hexagons
antiferromagnetism
quenching
density functional theory
electronic structure
orbits
moments
physics
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Mazin, I. I., Jeschke, H. O., Foyevtsova, K., Valentí, R., & Khomskii, D. I. (2012). Na 2IrO 3 as a molecular orbital crystal. Physical Review Letters, 109(19), [197201]. https://doi.org/10.1103/PhysRevLett.109.197201

Na 2IrO 3 as a molecular orbital crystal. / Mazin, I. I.; Jeschke, Harald Olaf; Foyevtsova, Kateryna; Valentí, Roser; Khomskii, D. I.

In: Physical Review Letters, Vol. 109, No. 19, 197201, 07.11.2012.

Research output: Contribution to journalArticle

Mazin, II, Jeschke, HO, Foyevtsova, K, Valentí, R & Khomskii, DI 2012, 'Na 2IrO 3 as a molecular orbital crystal', Physical Review Letters, vol. 109, no. 19, 197201. https://doi.org/10.1103/PhysRevLett.109.197201
Mazin II, Jeschke HO, Foyevtsova K, Valentí R, Khomskii DI. Na 2IrO 3 as a molecular orbital crystal. Physical Review Letters. 2012 Nov 7;109(19). 197201. https://doi.org/10.1103/PhysRevLett.109.197201
Mazin, I. I. ; Jeschke, Harald Olaf ; Foyevtsova, Kateryna ; Valentí, Roser ; Khomskii, D. I. / Na 2IrO 3 as a molecular orbital crystal. In: Physical Review Letters. 2012 ; Vol. 109, No. 19.
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