Introduction to the density functional formalism and some illustrative applications to magnetism

¹ Institut Max von Laue-Paul Langevin, 6 rue Jules Horowitz, BP. 156, 38042 Grenoble Cedex 9, France
² II. Physikalisches Institut, Universität zu Köln, Zülpicher Strasse 77, 50937 Köln, Germany
³ Department of Chemistry, Oxford University, Inorganic Chemistry Laboratory, Oxford, OX1 3QR, UK
⁴ Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India

^* e-mail: zbiri@ill.fr

Abstract

Some selected applications of spin-polarized density functional theory are presented to illustrate the robustness of the applied approaches to help interpretation and to ellucidate some observed, intriguing magnetic behavior, as highlighted by recent neutron scattering experiments. Both structure and dynamics are concerned through four examples covering the elastic and inelastic neutron scattering processes and dealing with the case studies of some complex transition metal containing inorganic materials. In the first two examples, molecular cluster calculations of the magnetic exchange coupling constant and the evaluation of the spin density distribution are shown. Further, periodic simulations of the magnetic bands and the spin-orbit coupling are introduced. Finally, the role of the magnetic interactions in the inelastic case is illustrated through investigating the corresponding effect on phonon dynamics relevant to superconductivity.