First principles calculations of electronic structure and magnetic properties of UCuSb2 AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.07.049

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Highlights • Band structure was calculated using several different approaches. • The best methods reproducing experimental magnetic moment are identified. • Densities of states are presented and used to predict the photoemission spectrum. • Detailed analysis of the Fermi surface is presented. The electronic structure of the ferromagnetic compound UCuSb2 calculated by ab initio procedures is presented in details. Several computational codes were used, based on the generalized gradient approximation (GGA) and also GGA+U approaches. Special attention is paid to calculations of the magnetic moment, motivated by reported in the literature large differences in measured values. Results of calculations of the density of electronic states are presented. Some differences in results for various calculation schemes are considered. Detailed discussion of the properties of the Fermi surface and information on the spin densities is provided.