Effects of short-range order on the electronic structure of disordered metallic systems

Abstract

For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential. However, as a single-site theory the KKR-CPA is unable to account for important environmental effects such as short-range order (SRO) in alloys and spin fluctuations in magnets, amongst others. Using the recently devised KKR-NLCPA (where NL stands for nonlocal), we show how to remedy this by presenting explicit calculations for the effects of SRO on the electronic structure of the bcc Cu_{50}Zn_{50} solid solution.

arXiv comment8 pages, 6 figures, Revised version

References in corpus (5)

• Nonlocal Dynamical Correlations of Strongly Interacting Electron Systems
• Systematic and Causal Corrections to the Coherent Potential Approximation
• Self-interaction correction in multiple scattering theory
• The Korringa-Kohn-Rostoker Non-Local Coherent Potential Approximation (KKR-NLCPA)
• Charge Distributions in Metallic Alloys: a Charge Excess Functional theory approach

Cited by in corpus (16)

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• An investigation of high entropy alloy conductivity using first-principles calculations
• Investigation of the nonlocal coherent-potential approximation
• Effect of short-range order on the electronic structure and optical properties of the CuZn alloy : an augmented space approach
• An averaged cluster approach to including chemical short range order in KKR-CPA
• Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys
• Random iron-nickel alloys: From first principles to dynamic spin fluctuation theory
• Ab initio typical medium theory of substitutional disorder
• Coarse Grained Density Functional Theories for Metallic Alloys: Generalized Coherent Potential Approximations and Charge Excess Functional Theory
• Interplay of force constants in the lattice dynamics of disordered alloys : An ab-initio study
• Nonlocal spectral properties of disordered alloys
• Augmented space recursion code and application in simple binary metallic alloy
• Effect of disorder on the electronic properties of graphene: a theoretical approach
• Phonons in disordered alloys : a multiple scattering approach
• Coarse grained Density Functional theory of order-disorder phase transitions in metallic alloys