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

S. Sharma; S. Pittalis; S. Kurth; S. Shallcross; J. K. Dewhurst; E. K.U. Gross

doi:10.1103/PhysRevB.76.100401

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

S. Sharma^*, S. Pittalis, S. Kurth, S. Shallcross, J. K. Dewhurst, E. K.U. Gross

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

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.

Original language	American English
Article number	100401
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	76
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevB.76.100401
State	Published - 4 Sep 2007
Externally published	Yes

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abstract = "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.",

author = "S. Sharma and S. Pittalis and S. Kurth and S. Shallcross and Dewhurst, {J. K.} and Gross, {E. K.U.}",

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AU - Sharma, S.

AU - Pittalis, S.

AU - Kurth, S.

AU - Shallcross, S.

AU - Dewhurst, J. K.

AU - Gross, E. K.U.

PY - 2007/9/4

Y1 - 2007/9/4

N2 - 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.

AB - 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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U2 - 10.1103/PhysRevB.76.100401

DO - 10.1103/PhysRevB.76.100401

M3 - Article

AN - SCOPUS:34548437049

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

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ER -

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

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