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Magnon spectrum of transition-metal oxides: Calculations including long-range magnetic interactions using the LSDA+U method
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2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 17, 174425- p.Article in journal (Refereed) Published
Abstract [en]

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 approximate to 0.4 mu(B) 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.

Place, publisher, year, edition, pages
2011. Vol. 84, no 17, 174425- p.
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Physical Sciences
URN: urn:nbn:se:uu:diva-163659DOI: 10.1103/PhysRevB.84.174425ISI: 000297157500008OAI: oai:DiVA.org:uu-163659DiVA: diva2:464985
Available from: 2011-12-14 Created: 2011-12-13 Last updated: 2011-12-14Bibliographically approved

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Nordström, Lars
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Materials Theory
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