Spin-polarized relativistic linear-muffin-tin-orbital method : volume-dependent electronic structure and magnetic moment of plutonium

The linear-muffin-tin-orbital method is generalized to the case of relativistic and spin-polarized self-consistent band calculations. The formalism is analogous to the standard orthogonal--linear-muffin-tin-orbital formalism, except that the potential functions and the potential parameters are now matrices. The method is used to perform density-functional calculations for fcc Pu with different atomic volumes. The formation of spin and orbital magnetic moments, and the changes in the energy bands for volume changes corresponding to the alpha -- delta transition, are investigated. The calculated magnetic moments agree quite well with the experimental ones.