Journal
PHYSICAL REVIEW LETTERS
Volume 111, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.111.156401
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Funding
- Deutsche Forschungsgemeinschaft [SFB 762]
- European Commission [280879]
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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 degrees-Neel state.
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