Noncollinear magnetism in itinerant-electron systems: Theory and applications

Abstract

The article attempts to review the present stage of the density functional theory for noncollinear magnetic states and its application to particular physical problems. The discussion starts with basic theorems of the theory and derivation of the Kohn-Sham equation for a noncollinear magnet. Special features of solving this equation are illustrated using the augmented-spherical-wave method generalized to the noncollinear magnetic structures as an example. Particular attention is devoted to the symmetry of the problem. It is shown that a traditional approach of the space group theory fails in the case of a noncollinear magnetic state. A generalized approach based on the notion of the spin space groups is presented which allows a consequent treatment of the symmetry properties of both nonrelativistic and relativistic problems. This approach allows the development of an exact procedure for a first-principles calculation of an incommensurate spiral structure and gives a sound basis for the calculation and phys...