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

被引：25

作者：

Essenberger, F. ^{[1
]}

Sharma, S. ^{[1
]}

Dewhurst, J. K. ^{[1
]}

Bersier, C. ^{[1
]}

Cricchio, F. ^{[2
]}

Nordstrom, L. ^{[2
]}

Gross, E. K. U. ^{[1
]}

机构：

[1] Max Planck Inst Mikrostrukturphys, DE-06120 Halle, Germany

[2] Uppsala Univ, Dept Phys, SE-75121 Uppsala, Sweden

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 17期

关键词：

DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; BAND THEORY; DOPED COO; MNO; NIO; ACCURATE; GAP; FEO;

D O I：

10.1103/PhysRevB.84.174425

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：12

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