Noncollinear magnetism in density functional calculations

2006/12/31 by Juan E. Peralta, Gustavo E. Scuseria, Michael J. Frisch · 3 citations
Materials Science · Physics and Astronomy · #Magnetic and transport properties of perovskites and related materials #Magnetic properties of thin films #Physics of Superconductivity and Magnetism #cond-mat.mtrl-sci #cond-mat.other

paper · pdf · doi:10.1103/physrevb.75.125119

published as Phys. Rev. B 75, 125119 (2007) · 9 pages, 5 figures, 1 table

arxiv created 2007/02/28 · openalex publication_date 2007/03/27 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

Abstract

We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The expression for the generalized exchange-correlation potential matrix elements is derived for general functionals which among their ingredients include the electron density, its gradient and Laplacian, the kinetic energy density, and nonlocal Hartree-Fock-type exchange. We present calculations on planar Cr clusters that exhibit ground states with noncollinear spin densities due to geometrically frustrated antiferromagnetic interactions.

Citations

• Generalized Gradient Approximation Made Simple
• Kohn—Sham density-functional theory within a finite basis set
• A local exchange-correlation potential for the spin polarized case. i
• Rationale for mixing exact exchange with density functional approximations
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
• 作りながら学ぶ初めてのセンサ回路 〈第7回〉 半導体式ガス・センサでにおいの強度を測る! においレベル測定器の製作
• Density-functional thermochemistry. III. The role of exact exchange
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinors
• Magnetic exchange couplings from noncollinear spin density functional perturbation theory
• Operator Formalism for Noncollinear Functionals in Multicollinear Approach