Changes in electronic structure and magnetic properties during α-β transition in plutonium

Generalization of LMTO method in orthogonal representation for the case of relativistic spin-polarized self-consistent band calculations of magnetic crystals containing heavy elements is suggested. Potential function and two-center LMTO hamiltonian in the given approximation are expressed by matrices of nondiagonal potential parameters. Self-consistent spin-polarized relativistic calculations of fcc-plutonium phases with various interatomic distances are first presented. Formation of spin and orbital magnetic moments and electron structure variation during α-β transition in metallic plutonium are studied