A new theoretical approach to the strain dependence of magnetic crystal-field anisotropy

Abstract

AbstractWe report on the derivation of analytical equations for ab-initio calculations of the strain dependence of crystal-electric-field (CEF) parameters for arbitrary deformations. The calculation is based on the fundamental assumption that the charge distribution deforms in the same way as the crystal. Based on this deformed-charge model, simple formulas for the practical usage are given for various site symmetries of cubic lattices under uniform strain. These formulas can be used to predict the change of the magnetic crystal-field anisotropy under strain, which is important for the design of magnetic materials and devices. As an example for the power of the method, we present a calculation of the magnetic contribution to the thermal expansion in some rare-earth-based materials.