First-principles calculations of transport and magnetic properties of rare-earth materials

摘要

We describe the applications of first-principles calculations to the analysis of transport and magnetic propertiesof rare-earth materials. The first application is a detailed calculation of the spin-disorder resistivity of heavyrare-earth metals in the Gd-Tm series. The crystallographic anisotropy of the spin-disorder resistivity agreeswell with experiment, but its magnitude is significantly underestimated. Possible origins of this discrepancy arediscussed. In the second part we analyze the exchange interaction in Gd-doped EuO using a magnetostructuralcluster expansion based on the ab initio total energies. The calculated Curie temperature has a broad maximumextending over 10-20% Gd concentration and reaching approximately 150 K.© (2012) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.