Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

被引：27

作者：

Sharma, S.

Pittalis, S.

Kurth, S.

Shallcross, S.

Dewhurst, J. K.

Gross, E. K. U.

机构：

[1] Max Planck Soc, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany

[3] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark

[4] Univ Edinburgh, Sch Chem, Edinburgh EH9 3JJ, Midlothian, Scotland

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.76.100401

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results.

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页数：4

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