Abstract
Abstract The electronic structure and magnetic properties of the intermetallic compounds LuFe6Al6 and UFe6Al6 have been calculated using density functional theory. For scalar relativistic calculations, the FPLO code with coherent potential approximation was used. In the case of R=U with strong spin-orbit coupling at the uranium site, the APW+lo (WIEN2k) code and supercell technique was employed. The calculated total magnetic moment of 10.03 μB for LuFe6Al6 is in very good agreement with the experimental value of 10.0 μB for the saturated moment. In the case of UFe6Al6, a pronounced spin and orbital moment at the U site was found from supercell calculations. The calculated total magnetic moment is in fair agreement with the experimental result of 9.7 μB for UFe6Al6 taking into account the limitation of the supercell calculations, including spin–orbit coupling. The theoretical electronic density of states and Sommerfeld coefficients have been obtained and are compared with the experimental results available. The site-resolved magnetic moments of the RFe6Al6 compounds are also provided.
Published Version
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