Effect of spin-orbit interaction on the band structures of d-band metals


We present here the electronic structure calculations of d-band metals like W and Cr using a self-consistent, full-potential linearized augmented plane wave (FP-LAPW) method. We performed a scalar relativistic calculation without spin-orbit interaction (NSOI) and a fully relativistic with spin-orbit interaction (SOI) included in a second-variational treatment. We found close agreement between our calculations and the experimental results. The calculated Fermi energy for SOI and NSOI are same and almost equal to the experimental value. We found that the effect of spin-orbit interaction (relativistic effect) increases with the atomic number.

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