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Coherent Potential Approximation Within the Exact Muffin-Tin Orbitals Theory

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Complex Inorganic Solids

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Abstract

An implementation of the coherent potential approximation (CPA) is carried out within the frameworks of the exact muffin-tin orbitals (EMTO) theory. During the self-consistent iterations the Poisson equation is solved using the spherical cell approximation, and the charge transfer between alloy components is treated within the screened impurity model. The total energy is calculated using the full charge density (FCD) technique. The FCD-EMTO-CPA method is suitable for accurate determination of the electronic structure and total energy of completely random alloys with a substi-tutional disorder on any kind of underlying crystal lattice. The accuracy of the method is demonstrated through test calculations performed on face centered cubic (fcc), body centered cubic (bcc), and hexagonal close packed (hcp) Cu-Zn binary alloys.

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Author information

Authors and Affiliations

  1. Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044, Stockholm, Sweden

    L. Vitos & B. Johansson

  2. Research Institute for Solid State Physics, H-1525, Budapest, P.O.Box 49, Hungary

    L. Vitos

  3. Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121, Uppsala, Sweden

    I. A. Abrikosov & B. Johansson

Authors
  1. L. Vitos
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  2. I. A. Abrikosov
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  3. B. Johansson
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Editor information

Editors and Affiliations

  1. Lawrence National Laboratory, Livermore, California

    Patrice E. A. Turchi , Antonios Gonis  & Annemarie Meike ,  & 

  2. Materials Science and Engineering Department and Information Technology Program, Rensselaer Polyechnic Institute, Troy, New York

    Krishna Rajan

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Vitos, L., Abrikosov, I.A., Johansson, B. (2005). Coherent Potential Approximation Within the Exact Muffin-Tin Orbitals Theory. In: Turchi, P.E.A., Gonis, A., Rajan, K., Meike, A. (eds) Complex Inorganic Solids. Springer, Boston, MA. https://doi.org/10.1007/0-387-25953-8_25

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