Density functional theory of non-collinear magnetism

Abstract

The authors formulate a density functional theory (DF) to describe non-collinear magnetism. Self-consistent, spin-polarised energy-band calculations based on the local approximation to DF theory are presented in which the magnetisation associated with different atoms in a unit cell is allowed to point along different, non-collinear directions. Non-self consistent calculations employing non-collinear quantisation axes have been presented before; the present calculations are, they believe, distinguished by: first, being self-consistent; second, providing the total energy; and third, providing the spin-quantisation axes. In their first applications they deal with the non-collinear antiferromagnets gamma -FeMn, RhMn3, and PtMn3 and show that their total energies are minimised in the tetrahedral (FeMn) or triangular (RhMn3, PtMn3) magnetic structures first proposed by Kouvel and Kasper (1963).