Applications of Density Functional Theory

Abstract

In this chapter we give examples of how density functional theory describes some of the most basic magnetic properties of a material. This involves spin and orbital moments, Heisenberg exchange parameters and magnetic form factors. Relativistic effects couple spin and orbital space and make magnetic materials anisotropic, which means that the ground state magnetization is oriented parallel or perpendicular to high symmetry directions of the crystalline structure. We also illustrate how well density functional theory describes cohesive properties and how magnetism influence these properties. These examples serve to give a general picture of how well density functional theory, as described in the previous chapters, can reproduce relevant features of magnetic materials, as well as to illustrate that the onset of spin-polarization can have drastic influence on all properties of a material.