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arXiv · 2111.15109

Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys

Naohiro Ito·Takuya Nomoto·Koji Kobayashi·Sergiy Mankovsky·Kentaro Nomura·Ryotaro Arita·Hubert Ebert·Takashi Koretsune
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Abstract

We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to develop a computationally efficient method for the treatment of homogeneous random alloys that is independent on the applied first-principles electric structure code. To verify the performance of this CPA implementation within the Wannier representation, we examine the Bloch spectral function, the density of states (DOS), and the magnetic moment in Fe-based transition-metal alloys Fe-X (X = V, Co, Ni, and Cu), and compare the results with those of the well-established CPA implementation based on the KKR Green's function method. The Wannier-CPA and the KKR-CPA lead to results very close to each other. The presented Wannier-CPA method has a wide potential applicability to other physical quantities and large compound systems because of its low computational effort required.

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Naohiro Ito, Takuya Nomoto, Koji Kobayashi, Sergiy Mankovsky, Kentaro Nomura, Ryotaro Arita, Hubert Ebert, Takashi Koretsune. 2021-11-30. Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys. https://doi.org/10.1103/physrevb.105.125136

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