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APS » Journals » Phys. Rev. B » Volume 71 » Issue 9
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Phys. Rev. B 71, 094415 (2005) [10 pages]

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

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L. V. Pourovskii1, A. V. Ruban2, L. Vitos1,2,3, H. Ebert4, B. Johansson1,2, and I. A. Abrikosov5
1Condensed Matter Theory Group, Physics Department, Uppsala University, Box-530, S-75121 Uppsala, Sweden
2Applied Material Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden
3Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest, Hungary
4Physikalische Chemie, Universität of München, Butenandtstrasse 5-13, D-81377, München, Germany
5Department of Physics and Measurement Technology, Linköping University, SE-581 83 Linköping, Sweden

Received 19 August 2004; published 15 March 2005

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 δ-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.

© 2005 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.71.094415
DOI:
10.1103/PhysRevB.71.094415
PACS:
71.15.Rf, 64.30.+t
 
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