Theory Department
Max Planck Institute of Microstructure Physics
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Essenberger, F., Sharma, S., Dewhurst, J. K., Bersier, C., Cricchio, F., Nordström, L., Gross, E. K. U.

Magnon spectrum of transition-metal-oxides: Calculations including long-range magnetic interactions using the LSDA+U method
Physical Review B 84, (17),pp 174425/1-12 (2011)
We represent 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 charg localization.

TH-2011-47