Na2IrO3 as a Molecular Orbital Crystal - Kölner UniversitätsPublikationsServer

Mazin, I. I., Jeschke, Harald O., Foyevtsova, Kateryna, Valenti, Roser and Khomskii, D. I. (2012). Na2IrO3 as a Molecular Orbital Crystal. Phys. Rev. Lett., 109 (19). COLLEGE PK: AMER PHYSICAL SOC. ISSN 0031-9007

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DOI:10.1103/PhysRevLett.109.197201

Abstract

Contrary to previous studies that classify Na2IrO3 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 Na2IrO3 naturally follow from the QMO model.

Item Type:

Journal Article

Creators:

Creators	Email	ORCID	ORCID Put Code
Mazin, I. I.	UNSPECIFIED	UNSPECIFIED	UNSPECIFIED
Jeschke, Harald O.	UNSPECIFIED	UNSPECIFIED	UNSPECIFIED
Foyevtsova, Kateryna	UNSPECIFIED	UNSPECIFIED	UNSPECIFIED
Valenti, Roser	UNSPECIFIED	UNSPECIFIED	UNSPECIFIED
Khomskii, D. I.	UNSPECIFIED	UNSPECIFIED	UNSPECIFIED