Journal ArticleDOI
Charge transfer and ordering energy in a model binary alloy
TLDR
In this paper, the role of charge transfer in the order-disorder transition of CsCl type structure transitional alloys such as VMn, TiFe and ScCo is investigated.Abstract:
Intra- and inter-atomic Coulomb interactions have been accounted for in the band theory of the order-disorder transition in binary alloys. The variation of the energy levels of the two kinds of atoms on the two sublattices is determined self-consistently using an extension of the coherent potential approximation (CPA). As an application, the authors investigate the role of the charge transfer in the order-disorder transition of CsCl type structure transitional alloys such as VMn, TiFe and ScCo.read more
Citations
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Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies
François Ducastelle,F Gautier +1 more
TL;DR: In this paper, a generalized perturbation method for disordered alloys is proposed, where the unperturbed state is taken to be the completely disordered state treated in the coherent potential approximation, and explicit formulae are given for the variations of the electronic energy and of the densities of states induced by partial long and short-range orders.
Journal ArticleDOI
Electronic structure and stability of binary transition metal compounds
A. Bieber,F. Gautier +1 more
TL;DR: In this paper, it was shown that the ordered structures occurring in binary substitutional transition metal alloys on simple lattices can systematically be obtained from the electronic structure of the disordered alloys.
Journal ArticleDOI
Chemical SRO effects in ferromagnetic Fe alloys in relation to electronic band structure
TL;DR: In this article, a generalised perturbation method starting from the completely disordered state is used for the computation of interaction potentials responsible for ordering effects in ferromagnetic Fe alloys.
Journal ArticleDOI
Electronic theory for segregation at the surface of transition-metal alloys
TL;DR: A tight-binding-type electronic theory for the atomic segregation at the surface of transition-metal alloys is presented in this article, where the dependence of atomic segregation on the electronic alloy parameters is shown.
Journal ArticleDOI
Band theory for order-disorder phase transformations: CuAu
R. C. Kittler,L. M. Falicov +1 more
TL;DR: In this article, a band theory for the internal energy of binary alloys which undergo order-disorder transformations is presented, which involves the self-consistent solution of a tight-binding Hartree Hamiltonian in the presence of both long and short-range-order correlations through the use of an extended cluster-Bethe-lattice method.
References
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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
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.
Book ChapterDOI
Cohesion of Ionic Solids in the Born Model
TL;DR: The Born model was originally proposed for the purpose of evaluating the lattice energy of crystals, which approach this idealized picture, and because of its success and simplicity it has subsequently been applied to the description of a variety of physical properties of ionic crystals, with varying degrees of success.
Journal ArticleDOI
Moments developments and their application to the electronic charge distribution of d bands
TL;DR: In this paper, a systematic study of the d electronic charge distribution of transition metals is presented, using an extension of the expansion of the density of states of the D band in its moments.
Journal ArticleDOI
Electronic Structure of CsCl-Type Transition Metal Alloys
Jiro Yamashita,Setsuro Asano +1 more
TL;DR: In this article, the electronic structures of transition metal alloys have been investigated by the self-consistent KKR method, to clarify the stability of these alloys, and it is found that the density-of-states of transition alloys has a deep valley in the middle region, by which bonding and antibonding orbitals are well separated.
Related Papers (5)
Single-Site Approximations in the Electronic Theory of Simple Binary Alloys
Ordering and segregation processes in transition metal alloys in relation to their electronic structures
Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies
François Ducastelle,F Gautier +1 more