Suppression of magnetism in Ba5AlIr2O11: Interplay of Hund's coupling, molecular orbitals, and spin-orbit interaction

Suppression of magnetism in Ba5AlIr2O11: Interplay of Hund's coupling, molecular orbitals, and... The electronic and magnetic properties of Ba5AlIr2O11 containing Ir-Ir dimers are investigated using the generalized gradient approximation (GGA) and GGA + spin-orbit coupling (SOC) calculations. We found that the strong suppression of the magnetic moment in this compound recently found by Terzic et al. [Phys. Rev. B 91, 235147 (2015)PRBMDO1098-012110.1103/PhysRevB.91.235147] is not due to charge ordering but is related to the joint effect of the spin-orbit interaction and strong covalency, resulting in the formation of metal-metal bonds. They conspire and act against the intraatomic Hund's rule exchange interaction to reduce total magnetic moment of the dimer. We argue that the same mechanism could be relevant for other 4d and 5d dimerized transition metal compounds. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Suppression of magnetism in Ba5AlIr2O11: Interplay of Hund's coupling, molecular orbitals, and spin-orbit interaction

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Suppression of magnetism in Ba5AlIr2O11: Interplay of Hund's coupling, molecular orbitals, and spin-orbit interaction

Abstract

The electronic and magnetic properties of Ba5AlIr2O11 containing Ir-Ir dimers are investigated using the generalized gradient approximation (GGA) and GGA + spin-orbit coupling (SOC) calculations. We found that the strong suppression of the magnetic moment in this compound recently found by Terzic et al. [Phys. Rev. B 91, 235147 (2015)PRBMDO1098-012110.1103/PhysRevB.91.235147] is not due to charge ordering but is related to the joint effect of the spin-orbit interaction and strong covalency, resulting in the formation of metal-metal bonds. They conspire and act against the intraatomic Hund's rule exchange interaction to reduce total magnetic moment of the dimer. We argue that the same mechanism could be relevant for other 4d and 5d dimerized transition metal compounds.
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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.014434
Publisher site
See Article on Publisher Site

Abstract

The electronic and magnetic properties of Ba5AlIr2O11 containing Ir-Ir dimers are investigated using the generalized gradient approximation (GGA) and GGA + spin-orbit coupling (SOC) calculations. We found that the strong suppression of the magnetic moment in this compound recently found by Terzic et al. [Phys. Rev. B 91, 235147 (2015)PRBMDO1098-012110.1103/PhysRevB.91.235147] is not due to charge ordering but is related to the joint effect of the spin-orbit interaction and strong covalency, resulting in the formation of metal-metal bonds. They conspire and act against the intraatomic Hund's rule exchange interaction to reduce total magnetic moment of the dimer. We argue that the same mechanism could be relevant for other 4d and 5d dimerized transition metal compounds.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jul 27, 2017

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