Transverse spin-gradient functional for noncollinear spin-density- functional theory

F. G. Eich*, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

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.

Original languageAmerican English
Article number156401
JournalPhysical Review Letters
Volume111
Issue number15
DOIs
StatePublished - 8 Oct 2013
Externally publishedYes

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