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

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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.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume76
Issue number10
Pages (from-to)100401
ISSN0163-1829
DOIs
Publication statusPublished - 2007

Bibliographical note

Copyright 2007 American Physical Society

Keywords

  • STRONG MAGNETIC-FIELDS
  • 3-DIMENSIONAL ELECTRON-GAS

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  • SharmaFinal published version, 423 KB

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