First-principles theory of orbital magnetization

被引：62

作者：

Ceresoli, Davide ^{[1
]}

Gerstmann, Uwe ^{[2
]}

Seitsonen, Ari P. ^{[2
]}

Mauri, Francesco ^{[2
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[2] Univ Paris 06, IMPMC, CNRS, IPGP, F-75015 Paris, France

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 06期

关键词：

POLARIZATION; DENSITY; PSEUDOPOTENTIALS;

D O I：

10.1103/PhysRevB.81.060409

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Within density-functional theory we compute the orbital magnetization for periodic systems evaluating a recently discovered Berry-phase formula. For the ferromagnetic metals Fe, Co, and Ni we explicitly calculate the contribution of the interstitial regions neglected so far in literature. We also use the orbital magnetization to compute the electron paramagnetic resonance g tensor in paramagnetic systems. Here the method can also be applied in cases where linear-response theory fails, e. g., radicals and defects with an orbital-degenerate ground state or those containing heavy atoms.

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页数：4

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