TY - JOUR
T1 - Transverse spin-gradient functional for noncollinear spin-density- functional theory
AU - Eich, F. G.
AU - Gross, E. K.U.
PY - 2013/10/8
Y1 - 2013/10/8
N2 - We present a novel functional for spin-density-functional theory aiming at the description of noncollinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference system. We show that the functional depends on transverse gradients of the spin magnetization; i.e., in contrast with the widely used local spin density approximation, the functional is sensitive to local changes of the direction of the spin magnetization. As a consequence the exchange-correlation magnetic field is not parallel to the spin magnetization and a local spin torque is present in the ground state of the Kohn-Sham system. As a proof of principle, we apply the functional to a Chromium monolayer in the noncollinear 120 -Néel state.
AB - We present a novel functional for spin-density-functional theory aiming at the description of noncollinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference system. We show that the functional depends on transverse gradients of the spin magnetization; i.e., in contrast with the widely used local spin density approximation, the functional is sensitive to local changes of the direction of the spin magnetization. As a consequence the exchange-correlation magnetic field is not parallel to the spin magnetization and a local spin torque is present in the ground state of the Kohn-Sham system. As a proof of principle, we apply the functional to a Chromium monolayer in the noncollinear 120 -Néel state.
UR - http://www.scopus.com/inward/record.url?scp=84885639051&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.111.156401
DO - 10.1103/PhysRevLett.111.156401
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AN - SCOPUS:84885639051
SN - 0031-9007
VL - 111
JO - Physical Review Letters
JF - Physical Review Letters
IS - 15
M1 - 156401
ER -