Journal ArticleDOI
Electronic structure of disordered alloys I. Self-consistent cluster CPA incorporating off-diagonal disorder and short-range order
TLDR
In this article, a self-consistent coherent potential approximation generalised to take the effect of clusters into account is presented. But it does not take into account off-diagonal disorder and short-range order.Abstract:
The authors have developed a self-consistent coherent potential approximation generalised to take the effect of clusters into account. Off-diagonal disorder and short-range order are taken into account. A graphical method married to the recursion technique enables them to work on realistic three-dimensional lattices. Calculations are shown for a binary alloy on a diamond lattice.read more
Citations
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Generalized augmented-space theorem for correlated disorder and the cluster-coherent-potential approximation.
TL;DR: A method for calculating the electronic structure of disordered alloys with shortrange order (SRO) which guarantees a positive density of states for all values of the SRO parameter is presented, based on the generalized augmented-space theorem which is valid for alloy with SRO.
Journal ArticleDOI
Electronic structure of random binary alloys
TL;DR: In this article, an application of the augmented space recursion technique for binary disordered alloys is presented, which allows us to incorporate effects like clustering, short-ranged order and off-diagonal disorder arising out of size mismatch and consequent lattice distortions.
Journal ArticleDOI
A first-principles thermodynamic approach to ordering in Ni-Mo alloys
TL;DR: In this article, a tight-binding-linear muffin-tin orbital (TB-LMTO) method coupled with augmented space recursion (ASR) in conjunction with orbital peeling (OP) technique has been employed to extract the concentration dependent effective pair interactions.
Journal ArticleDOI
Phonon frequency spectrum in random binary alloys
M Yussouff,Abhijit Mookerjee +1 more
TL;DR: In this article, the augmented space formalism of Mookerjee (1973) was used to develop a cluster CPA formalism for the phonon density of states in random binary alloys.
Journal ArticleDOI
Convergence of the augmented-space recursion
TL;DR: In this paper, the TB-LMTO-based augmented space formalism for a 50 - 50 AgPd alloy was used to study the convergence of the augmented space recursion and illustrate the errors produced by using only a finite part of the full augmented space and termination of the recursion after a finite number of steps.
References
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Journal ArticleDOI
Electronic structure based on the local atomic environment for tight-binding bands
TL;DR: In this article, the density of states n(E) and other aspects of electronic structure in a tight-binding band, without use of Bloch's theorem or the band structure E(k), are presented.
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The Vibrational Properties of Disordered Systems: Numerical Studies
TL;DR: A review of the direct numerical approach to the study of the atomic vibrational properties of disordered systems can be found in this article, where the basis and details of the numerical methods employed are described.
Journal ArticleDOI
Averaged density of states in disordered systems
TL;DR: In this article, a continued fraction method is developed for calculating the averaged density of states in disordered systems, where Anderson model is treated specifically and no appeal is made to periodicity or Bloch's Theorem which is its consequence.
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Localized Orbitals for Molecular Quantum Theory. I. The Hückel Theory
Journal ArticleDOI
A chemical pseudopotential approach to covalent bonding. I
TL;DR: In this article, a pseudopotential technique is used to construct defining equations for a basis of localized bonding orbitals in a covalent network, where Pauling's hybridized atomic orbitals represent an approximate solution for these bonding functions.