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.

Fermi surface and electrical resistivity of Cu-Pt alloys: A relativistic calculation

Abstract: The Fermi surface geometry and the electrical resistivity have been calculated in the framework of the fully relativistic Korringa-Kohn-Rostoker coherent potential approximation (KKR CPA) for a series of Cu-Pt alloys. Bloch spectral functions have been used to determine the position of the Fermi surface in various directions in k-space and to discuss band structure like behaviour. This information served as input data for the electrical resistivity calculation by means of a formula derived from the Boltzmann equation. The calculated electrical resistivities and the experimental data agree with each other very well.

Semiconducting behavior of substitutionally doped bilayer graphene

Abstract: In the framework of the Green's functions approach, random tight-binding model and using the coherent potential approximation, electronic characteristics of the bilayer graphene are investigated by exploring various forms of substitutional doping of a single or both layers of the system by either boron and (or) nitrogen atoms. The results for displacement of the Fermi level resemble the behavior of acceptor or donor doping in a conventional semiconductor, dependent on the impurity type and concentration. The particular pattern of doping of just one layer with one impurity type is most efficient for opening a gap within the energy bands which could be tuned directly by impurity concentration. Doping both layers at the same time, each with one impurity type, leads to an anomaly whereby the gap decreases with increasing impurity concentration.

Electronic structure of substoichiometric Ti-Fe hydride

Abstract: We applied the tight-binding coherent potential approximation method to a study of the electronic structure of TiFeHx. The starting point of these calculations was a Slater-Koster fit to the band structure of TiFe at one end of the compositional spectrum and of TiFeH1.0 at the other end. We obtained the densities of states, decomposed per site and also per angular momentum component, as a function of the hydrogen content. These densities of states were used to examine the effect of hydrogenation on both the bonding and antibonding levels as well as on the position of the Fermi level.

Applications of coherent potential approximation to HEAs

Abstract: This chapter details the coherent potential approximation (CPA) to describe the chemically and magnetically disordered phases for systems of arbitrary number of components. Two widely used CPA implementations, namely, the exact muffin-tin orbitals (EMTO) and the Korringa–Kohn–Rostoker (KKR) methods, are briefly reviewed. Applications to predict lattice stability, electronic and magnetic structure, elasticity properties, and stacking fault energies of single-phase HEAs are presented.