Related papers: Ab initio calculations of longitudinal electrical …
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…
Coherent potential approximation (CPA) has widely been used for studying residual resistivity of bulk alloys and electrical conductivity in inhomogeneous systems with structural disorder. Here we revisit the single-site CPA within the…
The Kubo-Greenwood equation, in combination with the first-principles Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this…
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…
A coherent description of the anomalous Hall effect (AHE) is presented that is applicable to pure as well as disordered alloy systems by treating all sources of the AHE on equal footing. This is achieved by an implementation of the…
As the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (J.\ Phys.\ Soc.\ Jpn. \textbf{12}, 570 (1957); Proc.\ Phys.\ Soc.\…
The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolution of electronic structure and spin magnetic moment value…
A Coherent Potential Approximation is developed for s-wave and d-wave superconductivity in disordered systems. We show that the CPA formalism reproduces the standard pair-breaking formula, the self-consistent Born Approximation and the…
In this article we calculate the electrical conductivity in QED using the 2PI effective action. We use a modified version of the usual 2PI effective action which is defined with respect to self-consistent solutions of the 2-point functions.…
Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for…
V$_{1-x}$Al$_x$ is a representative example of highly resistive metallic alloys exhibiting a crossover to a negative temperature coefficient of resistivity (TCR), known as the Mooij correlation. Despite numerous proposals to explain this…
The coherent potential approximation (CPA) is extended to describe satisfactorily the motion of particles in a random potential which is spatially correlated and smoothly varying. In contrast to existing cluster-CPA methods, the present…
We introduce the Korringa-Kohn-Rostocker non-local coherent potential approximation (KKR-NLCPA) for describing the electronic structure of disordered systems. The KKR-NLCPA systematically provides a hierarchy of improvements upon the widely…
The degenerate free Fermi gas coupled to a random potential is used to compute a.c. conductivity in various dimensions. We first formally diagonalise the hamiltonian using an appropriate basis that is a functional of the disorder potential.…
Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…