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

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

Department of Physics

Research output: Contribution to journal › Journal article › Research › peer-review

366 Downloads (Pure)

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	English
Journal	Physical Review B Condensed Matter
Volume	76
Issue number	10
Pages (from-to)	100401
ISSN	0163-1829
DOIs	https://doi.org/10.1103/PhysRevB.76.100401
Publication status	Published - 2007

Bibliographical note

Keywords

STRONG MAGNETIC-FIELDS
3-DIMENSIONAL ELECTRON-GAS

Access to Document

10.1103/PhysRevB.76.100401

SharmaFinal published version, 423 KB

http://link.aps.org/doi/10.1103/PhysRevB.76.100401

SFX availability

Full text

Cite this

@article{a93d953a5a1e4919aea24f574cba09b7,

title = "Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory",

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.",

keywords = "STRONG MAGNETIC-FIELDS, 3-DIMENSIONAL ELECTRON-GAS",

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

year = "2007",

doi = "10.1103/PhysRevB.76.100401",

language = "English",

volume = "76",

pages = "100401",

journal = "Physical Review B (Condensed Matter and Materials Physics)",

issn = "1098-0121",

publisher = "American Physical Society",

number = "10",

}

TY - JOUR

T1 - Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

AU - Sharma, S.

AU - Pittalis, S.

AU - Kurth, S.

AU - Shallcross, Sam

AU - Dewhurst, J.K.

AU - Gross, E.K.U.

PY - 2007

Y1 - 2007

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.

KW - STRONG MAGNETIC-FIELDS

KW - 3-DIMENSIONAL ELECTRON-GAS

U2 - 10.1103/PhysRevB.76.100401

DO - 10.1103/PhysRevB.76.100401

M3 - Journal article

VL - 76

SP - 100401

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 10

ER -