Abstract.
We developed a complete self-consistent TB-LMTO-Augmented space recursion (ASR) method for calculating configurational average properties of substitutionally disordered binary alloys. We applied our method to fcc based Cu-Ni, Ag-Pd for different concentrations of constituent elements and body-centered cubic based ferromagnetic Fe-V (50-50) alloy. For this systems we investigated the convergence of total energy and l-dependent potential parameters, charges, magnetic moment, energy moments of density of states with the number of iterations. Our results show good agreement with the existing calculations and also with the experimental results where it is available. The Madelung energy correction due to the charge transfer has also been included by the method developed by Ruban et al.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
F.J. Pinski, B. Ginatempo, D.D. Johnson, J.B. Staunton, G.N. Stocks, B.I. Gyorffy, Phys. Rev. Lett. 66, 766 (1991)
I.A. Abrikosov, A.M.N. Niklasson, S.I. Simal, B. Johansson, A.V. Ruban, H.L. Skriver, Phys. Rev. Lett. 76, 4203 (1996)
T. Kaplan, P.L. Leath, L.J. Gray, H.W. Diehl, Phys. Rev. B 24, 1872 (1981)
A. Mookerjee, J. Phys. C: Solid State Phys. 6, L205 (1973)
A. Mookerjee, J. Phys. C: Solid State Phys. 6, 1340 (1973)
R. Haydock, V. Heine, M.J. Kelly, J. Phys. C: Solid State Phys. 5, 2845 (1972)
O.K. Andersen, Computational Methods in Band Theory, edited by P.M. Marcus, J.F. Janak, A.R. Williams (Plenum, New York, 1971), p. 178
O.K. Andersen, O. Jepsen, Phys. Rev. Lett. 53, 2571 (1984)
O.K. Andersen, O. Jepsen, G. Krier Lectures on Methods of Electronic Structure Calculations, edited by V. Kumar, O.K. Andersen, A. Mookerjee (World Scientific, Singapore, 1994), p. 63
A. Mookerjee, R. Prasad Phys. Rev. B 48, 17724 (1993)
T. Saha, I. Dasgupta, A. Mookerjee, Phys. Rev. B 50, 13267 (1994)
I. Dasgupta, T. Saha, A. Mookerjee, J. Phys. C: Solid State Phys. 8, 1979 (1996)
T. Saha, A. Mookerjee, J. Phys. C: Solid State Phys. 8, 2915 (1996)
A. Chakrabarti, A. Mookerjee, J. Phys. C: Solid State Phys. 13, 10149 (2001)
R. Haydock, J. Phys. C: Solid State Phys. 7, 2120 (1972)
T. Saha, I. Dasgupta, A. Mookerjee, J. Phys. C: Solid State Phys. 6, L245 (1994)
I. Dasgupta, T. Saha, A. Mookerjee, Phys. Rev. B 51, 3413 (1995)
S. Ghosh, N. Das, A. Mookerjee, J. Phys. C: Solid State Phys. 9, 10701 (1997)
M.U. Luchini, C.M.M. Nex, J. Phys. C: Solid State Phys. C 20, 3125 (1987)
N. Beer, D.G. Pettifor, The Electronic Structure Of Complex Systems, edited by P. Phariseau, W.M. Temmerman, NATO ASI Series B 113, 769 (1982)
J. Kudrnovský, V. Drchal, Phys. Rev. B 41, 7515 (1990)
A.V. Ruban, H.L. Skriver, Phys. Rev. B 66, 2402 (2003)
J.C. Krause, J. Schaf, M.I. da Costa, Jr., C. Paduani, Phys. Rev. B 61, 6196 (2000)
I. Turek, V. Drchal, J. Kudrnovský, M. Sob, P. Weinberger, Electronic Structure of Disordered Alloys, Surfaces and Interfaces (Kluwer Academic Publishers, Boston, 1997) p. 227, Fig. 8.1
B.E.A. Gordon, W.E. Temmerman, B.L. Gyorffy J. Phys. C: Solid State Phys. 11, 821 (1981)
I. Coulthard, T.K. Sham Phys. Rev. Lett. 77, 4824 (1996)
K. Kokko, R. Laihia, M. Alatalo, P.T. Salo, M.P.J. Punkkinen, I.J. Vyrynen, W. Hergert, D. Kdderitzsch, Phys. Rev. B 60, 4659 (1999)
H.H. Hseih, Y.K. Chang, W.F. Pong, J.Y. Pieh, P.K. Tseng, T.K. Sham, I. Coulthard, S.J. Naftel, J.F. Lee, S.C. Chung, K.L. Tsang Phys. Rev. B 57, 15204 (1998)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Chakrabarti, A., Mookerjee, A. A self-consistent TB-LMTO-augmented space recursion method for disordered binary alloys. Eur. Phys. J. B 44, 21–32 (2005). https://doi.org/10.1140/epjb/e2005-00095-5
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjb/e2005-00095-5