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, 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.
UR - http://www.scopus.com/inward/record.url?scp=34548437049&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.76.100401
DO - 10.1103/PhysRevB.76.100401
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AN - SCOPUS:34548437049
SN - 1098-0121
VL - 76
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 10
M1 - 100401
ER -