Year: 2013
Type: article
Abstract: 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.
Source: Physical Review Letters
Authors: F. G. Eich, E. K. U. Gross
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2008015430