Magnon spectrum of transition-metal oxides: Calculations including long-range magnetic interactions using the LSDA+U method

F. Essenberger*, S. Sharma, J. K. Dewhurst, C. Bersier, F. Cricchio, L. Nordström, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

We present LSDA+U calculations of the magnon frequencies of transition-metal monoxides (TMOs) using the frozen magnon approach. We systematically vary U to investigate the effect of the on-site Coulomb repulsion on various properties such as the gap, the magnetic moment, and the magnon energies. For all TMOs, a similar behavior of the gap and moment with respect to U is found: the gaps start to increase linear and saturate for large U. The moment is enhanced by ∼0.4μB towards the pure spin limit. Magnon energies are strongly suppressed on increasing the on-site Coulomb repulsion. The reason for this behavior is related to charge localization.

Original languageAmerican English
Article number174425
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number17
DOIs
StatePublished - 18 Nov 2011
Externally publishedYes

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