Journal ArticleDOI
Reformulation of the Korringa - Kohn - Rostoker coherent potential approximation for the treatment of space-filling cell potentials and charge-transfer effects
Reads0
Chats0
TLDR
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.read more
Citations
More filters
Journal ArticleDOI
Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
TL;DR: The KKR-GF method as mentioned in this paper represents the electronic structure of a system directly and efficiently in terms of its single-particle Green's function (GF), which is in contrast to its original version and many other traditional wave-function-based all-electron band structure methods dealing with periodically ordered solids.
Journal ArticleDOI
Configurational thermodynamics of alloys from first principles : effective cluster interactions
TL;DR: In this paper, the authors outline the basic principles and methods for calculating effective cluster interactions in metallic alloys and formulate criteria for the validity of the supercell approach in the calculations of properties of random alloys.
Journal ArticleDOI
Theory of surface segregation in metallic alloys: The generalized perturbation method
TL;DR: In this article, the surface region of metallic alloys and the surface segregation are studied in terms of an effective Ising Hamiltonian, whose parameters (often called effective cluster interactions) are determined from ab initio electronic structure calculations using the force theorem.
Journal ArticleDOI
Convergence problems of Coulomb and multipole sums in crystals
TL;DR: In this paper, the Coulomb and dipole sums over crystal lattices are analyzed comparatively, and it is shown that the currently alleged disagreement between various approaches originates in ignoring the requirement for the self-consistency of surface conditions, which are of fundamental importance due to the long-range nature of the bulk interactions that these sums describe.
Journal ArticleDOI
An augmented space recursion study of the electronic structure of rough epitaxial overlayers
Biplab Sanyal,Parthapratim Biswas,Abhijit Mookerjee,H. G. Salunke,Gour P. Das,A. K. Bhattacharyya +5 more
TL;DR: In this paper, the authors propose the use of the augmented space recursion as an ideal methodology for the study of electronic and magnetic structures of rough surfaces, interfaces and overlayers, taking into account roughness, short-ranged clustering effects, surface dilatation and interdiffusion.
References
More filters
Journal ArticleDOI
Coherent-Potential Model of Substitutional Disordered Alloys
TL;DR: In this paper, a substitutional alloy based on the concept of an effective or coherent potential was introduced, which, when placed on every site of the alloy lattice, will simulate the electronic properties of the actual alloy.
Journal ArticleDOI
Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium
Walter Kohn,Norman Rostoker +1 more
TL;DR: In this article, the problem of solving the Schrodinger equation in a periodic lattice is studied from the point of view of the variation-iteration method, which leads to a very compact scheme if the potential $V(r)$ is spherically symmetrical within the inscribed spheres of the atomic polyhedra and constant in the space between them.
Journal ArticleDOI
On the calculation of the energy of a Bloch wave in a metal
TL;DR: In this paper, a general formulae for the energy of a Bloch wave with reduced wave vector k is obtained by the application of the dynamical theory of lattice interferences to electron waves.
Journal ArticleDOI
Single-Site Approximations in the Electronic Theory of Simple Binary Alloys
TL;DR: In this paper, a single-band model Hamiltonian is used to describe the electronic structure of a three-dimensional disordered binary alloy, and several common theories based on the single-site approximation in a multiple-scattering description are compared with exact results for this Hamiltonian.
Journal ArticleDOI
Vibrational Properties of Imperfect Crystals with Large Defect Concentrations
TL;DR: In this paper, a self-consistent method is described within this formalism that is most suitable for large concentrations of mass defects, but even then is not completely satisfactory for low concentrations of light defects.
Related Papers (5)
Self-consistent green's-function technique for surfaces and interfaces
H. L. Skriver,N. M. Rosengaard +1 more
Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies
François Ducastelle,F Gautier +1 more