Na 2IrO 3 as a molecular orbital crystal

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

Research output: Contribution to journalArticlepeer-review

148 Citations (Scopus)


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
Issue number19
Publication statusPublished - Nov 7 2012
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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