Configurational energies and effective cluster interactions in substitutionally disordered binary alloys

Gonis, A.; Zhang, X. G.; Freeman, Arthur J; Turchi, P. E. A.; Stocks, G. M.; Nicholson, D. M. C.

doi:10.1103/physrevb.36.4630

Cited by 124 publications

(48 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The one-electron energy term can be derived in an explicit form through Lloyd's formula in the Green's function formalism which determines the change in the integrated density of states of a reference system due to the embedding in this system of some particular cluster. As has been shown by Gonis,12,25 this is then given by the following expression:…”

Section: B Generalized Perturbation Methodsmentioning

confidence: 99%

“…The method is based on the coherent potential approximation (CPA) (Refs. 9-11) and originally formulated within tight-binding (TB) theory but later generalized in a straightforward manner [12][13][14][15] for the use in ab initio calculations based either on the Korringa-Kohn-Rostoker (KKR) method or the linear muffin-tin orbitals (LMTO) method in the atomic sphere approximation (ASA). Within the GPM the effective interactions can be derived with equal ease for both bulk and surface situations.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Atomic and magnetic configurational energetics by the generalized perturbation method

et al. 2004

View full text Add to dashboard Cite

It is shown that, using the generalized perturbation method (GPM) with screened Coulomb interactions that ensures its consistency with the force theorem, one is able to obtain effective interactions that yield an accurate and physically transparent description of configurational energetics in the framework of the Korringa-KohnRostoker method within the atomic sphere and coherent potential approximations. This is demonstrated with calculations of ordering energies, short-range order parameters, and transition temperatures in the CuZn, CuAu, CuPd, and PtCo systems. Furthermore, we show that the GPM can be used to obtain Heisenberg exchange interaction parameters, which, for instance, capture very well the magnetic configurational energy in bcc Fe.

show abstract

Section: B Generalized Perturbation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Atomic and magnetic configurational energetics by the generalized perturbation method

et al. 2004

View full text Add to dashboard Cite

show abstract

“…Finally, we note that the electrostatic contributions are also neglected in the generalized perturbation method ͑GPM͒. 40,46 Concluding this section, we would like to point out that the LSGF method gives us the opportunity not only to check the convergence of the effective cluster interactions but also to calculate them and in particular to calculate concentration-dependent effective cluster interactions. This may be done by using the idea behind the well-known Connolly-Williams method.…”

Section: ͑23͒mentioning

confidence: 99%

Locally self-consistent Green’s function approach to the electronic structure problem

et al. 1997

View full text Add to dashboard Cite

“…where the on-site energies are calculated either within the KKR-or LMTO-CPA methods 24 in the case of the GPM or in the TB-CPA in the case of the DCA. In these methods the expansion of the total energy in terms of concentration fluctuations on the lattice sites is performed at an alloy composition fixed at the initial value.…”

Section: ͑18͒mentioning

confidence: 99%

Ab initio calculations of partial molar properties in the single-site approximation

Ruban

Skriver

1997

Phys. Rev. B

View full text Add to dashboard Cite

We discuss the application of the single-site approximation in calculations of partial molar quantities, e.g., impurity solution energy, segregation energy, and effective chemical potential, which are related to a variation of the composition of an alloy or its nonequivalent parts. We demonstrate that these quantities may be considerably in error if they are obtained in methods based on the single-site approximation for fixed alloy compositions. This error does not reflect a breakdown but rather an inappropriate use of the single-site approximation which is, in fact, found to be sufficiently accurate when properly applied in calculations of partial molar quantities. ͓S0163-1829͑97͒03713-2͔

show abstract

Configurational energies and effective cluster interactions in substitutionally disordered binary alloys

Cited by 124 publications

References 42 publications

Atomic and magnetic configurational energetics by the generalized perturbation method

Atomic and magnetic configurational energetics by the generalized perturbation method

Locally self-consistent Green’s function approach to the electronic structure problem

Ab initio calculations of partial molar properties in the single-site approximation

Contact Info

Product

Resources

About