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

• Published in: Physical review. B, Condensed matter and materials physics Vol. 71; no. 9; p. 094415.1
• Main Authors: POUROVSKII, L. V, RUBAN, A. V, VITOS, L, EBERT, H, JOHANSSON, B, ABRIKOSOV, I. A
• Format: Journal Article
• Language: English
• Published: Ridge, NY American Physical Society 01-03-2005
• Subjects: approximation; Condensed matter: electronic structure, electrical, magnetic, and optical properties; delta-pu; Electron states; electronic-structure; Exact sciences and technology; ground-state properties; metals; Methods of electronic structure calculations; multiple-scattering theory; Physics; plutonium; Electronic structure; Polarized spin; Dirac equation; Self consistency; Relativistic theory; Iron alloys; Green's function methods; Cobalt alloys; Transition element alloys
• ISSN: 1098-0121; 1550-235X; 1550-235X
• DOI: 10.1103/PhysRevB.71.094415

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.