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

Abstract

The linear-muffin-tin-orbital method is generalized to the case of relativistic and spin-polarized self-consistent band calculations. Our 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 plutonium with different atomic volumes. The formation of spin and orbital magnetic moments, as well as the changes in the energy bands for volume changes corresponding to the \ensuremath{\alpha}-\ensuremath{\delta} transition, are investigated. The calculated magnetic moments agree quite well with the experimental ones.