Approximate treatment of charge selfconsistency and lattice relaxations in random transition metal alloys: Application to CuPd system
作者： J. Kudrnovský , V. Drchal
DOI: 10.1016/0038-1098(89)90953-8
关键词:
摘要: Abstract We discuss the electronic structure of Cu-rich CuPd alloys, determined by us within tight-binding linear muffin-tin orbital method and coherent-potential approximation (CPA), in light recent experiments as well theoretical calculations. demonstrate that our method, which approximately treats both charge selfconsistency lattice relaxations around atoms, gives better agreement with experimental data than selfconsistent Korringa-Kohn-Rostoker CPA
harvard.edu
elsevier.com
sci-hub.se 参考文章(13)
V. L. Moruzzi, A. R. Williams, James F. Janak, Calculated electronic properties of metals ,(1978)
Charles S. Barrett, Structure of Metals ,(2007)
J. Kudrnovský, V. Drchal, J. Maek, Canonical description of electron states in random alloys. Physical Review B. ,vol. 35, pp. 2487- 2489 ,(1987) , 10.1103/PHYSREVB.35.2487
J. Mašek, J. Kudrnovský, Electronic structure in random alloys: Cooperation of structural and chemical disorders Solid State Communications. ,vol. 58, pp. 67- 70 ,(1986) , 10.1016/0038-1098(86)90889-6
H. Wright, P. Weightman, P. T. Andrews, W. Folkerts, C. F. J. Flipse, G. A. Sawatzky, D. Norman, H. Padmore, Experimental determination of the Pd and Cu densities of states in Cu75Pd25. Physical Review B. ,vol. 35, pp. 519- 523 ,(1987) , 10.1103/PHYSREVB.35.519
H. Winter, P. J. Durham, W. M. Temmerman, G. M. Stocks, Electronic density of states and the x-ray photoelectron spectra of the valence band of Cu-Pd alloys. Physical Review B. ,vol. 33, pp. 2370- 2379 ,(1986) , 10.1103/PHYSREVB.33.2370
N. Stefanou, R. Zeller, P.H. Dederichs, Electronic structure of Pd alloys Solid State Communications. ,vol. 62, pp. 735- 738 ,(1987) , 10.1016/0038-1098(87)90036-6
O. K. Andersen, O. Jepsen, Explicit, First-Principles Tight-Binding Theory Physical Review Letters. ,vol. 53, pp. 2571- 2574 ,(1984) , 10.1103/PHYSREVLETT.53.2571
P J Braspenning, R Zeller, P H Dederichs, A Lodder, Electronic structure of non-magnetic impurities in Cu Journal of Physics F: Metal Physics. ,vol. 12, pp. 105- 124 ,(1982) , 10.1088/0305-4608/12/1/011
O. Gunnarsson, O. Jepsen, O. K. Andersen, Self-consistent impurity calculations in the atomic-spheres approximation Physical Review B. ,vol. 27, pp. 7144- 7168 ,(1983) , 10.1103/PHYSREVB.27.7144