Calculating Magnetic Properties of Materials Using Density Functional Theory

Abstract

Magnetic properties of materials are of great importance in materials science because of their applicability to both experimental techniques such as electron paramagnetic resonance and nuclear magnetic resonance, as well as many technological applications such as storage media. We present the implementation of efficient methods for calculating from first principles the orbital magnetization and NMR parameters of solids. It is shown how the orbital magnetization can be evaluated using an interpolation scheme allowing the use of a very fine mesh that would be impractical using other methods. We also show how NMR chemical shielding parameters can be calculated without the need for a computationally intensive linear-response framework. Then, the utility of NMR calculations is demonstrated for a system of current interest in energy and environmental applications. We show how these NMR calculations can complement the information about host-guest interactions gained from other experimental techniques, as well as provide useful guidance for interpreting experimental NMR results. Finally, preliminary work has been done for extending the van der Waals density functional to include spin-polarization effects, which is necessary for the computational study of weakly interacting systems where spin also plays an important role.