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

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

We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to advance a computationally efficient method for the treatment of homogeneous random alloys that is independent of the applied first-principles electronic structure code. To verify the...

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Bibliographic Details
Main Authors: Arita, R. (Author), Ebert, H. (Author), Ito, N. (Author), Kobayashi, K. (Author), Koretsune, T. (Author), Mankovsky, S. (Author), Nomoto, T. (Author), Nomura, K. (Author)
Format: Article
Language:English
Published: American Physical Society 2022
Subjects:
Approximation methods
Coherent-potential approximation
Computationally efficient
Densities of state
Electronic structure
Fe-based
First principles electronic structure
Iron alloys
Magnetic moments
Performance
Random alloy
Spectral function
Transition metals
Wannier
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