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Coherent potential approximation
About: Coherent potential approximation is a research topic. Over the lifetime, 1930 publications have been published within this topic receiving 36805 citations.
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TL;DR: In this article, the authors investigated magnetic phases of CuMnSb assuming the most common defects which exist in real experimental conditions, and showed that defects that bring Mn atoms close together promote the antiferromagnetic (111) structure already for a low critical defect concentrations.
Abstract: The observed ground state for the CuMnSb alloy is the antiferromagnetic (111) phase as confirmed by neutron diffraction experiments. Ab initio total energy calculations for ideal, defect-free CuMnSb contradict this result and indicate that other magnetic structures can have their total energies lower. It is known that Heusler alloys usually contain various defects depending on the sample preparation. We have therefore investigated magnetic phases of CuMnSb assuming the most common defects which exist in real experimental conditions. The full-potential supercell approach and a Heisenberg model approach using the coherent potential approximation are adopted. The results of the total energy supercell calculations indicate that defects that bring Mn atoms close together promote the antiferromagnetic (111) structure already for a low critical defect concentrations $(\ensuremath{\approx}3$%). A detailed study of exchange interactions between Mn moments further supports the above stabilization mechanism. Finally, the stability of the antiferromagnetic (111) order is enhanced by inclusion of electron correlations in narrow Mn bands. The present refinement structure analysis of the neutron scattering experiment supports theoretical conclusions.
10 citations
TL;DR: In this article, an ab-initio Green function method for the calculation of the electronic structure of disordered alloys and their surfaces based on the local spin density approximation and the all-electron tight-binding linear muffin-tin orbital method is presented.
10 citations
TL;DR: In this article, first principles calculations based on KKR Korringa Kohn Rostoker method related to the Coherent Potential Approximation (CPA) were used to investigate the magnetic properties of silicon carbide doped by transition metals (TM).
10 citations
TL;DR: In this article, a self-consistent theory for phonons in mixed crystals is proposed, taking into account both mass and force-constant changes, and the force-constraint changes are included approximately and treated within a separable kernel approximation.
Abstract: A self-consistent theory has been proposed for phonons in mixed crystals, taking into account both mass and force-constant changes. The force-constant changes are included approximately and treated within a separable kernel approximation. In the limiting cases the theory reproduced the well known results of the low-concentration theories and the mass-disordered coherent potential approximation theory.
10 citations
TL;DR: In this article, a reformulation of the Korringa - Kohn - Rostoker (KKR) coherent potential approximation (CPA) is presented, which affords a number of conceptual and practical advantages over conventional formulations of the theory.
Abstract: We present a reformulation of the Korringa - Kohn - Rostoker (KKR) coherent-potential approximation (CPA) which affords a number of conceptual and practical advantages over conventional formulations of the theory. In particular, as presented here the method can facilitate application to systems that cannot be described properly by a muffin-tin approximation to the cell potential and require a full potential treatment. Also, the formalism allows the derivation of the KKR CPA self-consistency condition within both a scattering matrix and a Green function approach, leading to uniquely defined species-resolved charge densities and densities of states. As shown in a companion paper, this formulation also allows the treatment of the so-called charge-transfer effects associated with Wigner - Seitz cells in an alloy which contain net amounts of charge.
10 citations