Fully relativistic spin-polarized exact muffin-tin-orbital method

• The exact muffin-tin-orbital (EMTO) method is generalized for fully relativistic (FR) spin-polarized calculations. In the present implementation we solve self-consistently the four-component Dirac equation by using the Green's function formalism. Substitutional disorder is treated within the coherent potential approximation. To obtain accurate total energies we use the full-charge density technique. We apply the FR-EMTO Green's function method to calculate the ground-state properties of delta-Pu. We also calculate spin and orbital magnetic moments in random bcc, fcc, and hcp Fe-Co alloys, as well as in the B2 ordered and partially ordered phase.

Nyckelord

multiple-scattering theory

ground-state properties

electronic-structure

delta-pu

plutonium

fe

metals

ni

co

approximation

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