Abstract
A new tight-binding total energy method, suitable for the description of atomic systems containing hundreds of atoms, is described, The method is applied to the calculation of the vacancy-fonnation energy in the noble metals and several transition metals, The method agrees reasonably well with experiment, even though no information about the vacancies was used in constructing the tight-binding Hamiltonian.
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M. Sigalas, D. A. Papaconstantopoulos. and N. C. Bacalis,Phys. Rev. B 45:5777 (1992).
M. J. Mehl, J. E. Osburn. D. A. Papaconstantopoulos, and B. M. Klein,Phys. Rev. B 41:10311 (1990); Errata, Phys. Rev. B42:5362 (1991 ).
M. J. Mehl and B. M. Klein,Physica B 172:211 (1991).
B. Chakraborty. R. W. Siegel, and W. E. Pickett,Phys. Rev. B 24:544 (1981).
M. J. Gillan.J. Phys. Condensed Matter 1:689 (1989).
R. W. Jansen and B. M. Klein.J. Phys. Condensed Matter 1:8359 (1989).
K. Mosig. J. Wolff, J.-E. Kluin. and Th. Hehenkamp.J. Phys. Condensed Matter 4:1447 (1992).
A. A. Quong,Phys. Rev. B 49:3226 (1994).
D. B. Laks. L. G. Ferreira. S. Froyen, and A. Zunger,Phys. Rev. B 46:12587 (1992).
X.-P. Li, R. W. Nines. and D. Vanderbilt,Phys. Rev. B 47:10891 (1993).
M. S. Daw.Phys. Rev. B 47:10895 (1993).
S. M. Foiles. M. I. Baskes, and M. S. Daw,Phys. Rev. B 33:7983 (1994).
M. S. Daw,Phys. Rev. B 39:7441 (1989).
R. E. Cohen, M. J. Mehl, and D. A. Papaconstantopoulos,Phys. Rev. B 50:14694 (1994).
M. J. Mehl, D. A. Papaconstantopoulos, R. E. Cohen, and M. M. Sigalas, inAlloy Modeling and Design, G. Malcolm Stocks, ed. (The Minerals. Metals, and Materials Society, Warrendale, Pennsylvania, 1994). pp. 25–32,
N. W. Ashcroft and N. D. Mermin,Solid State Physics (Holt, Rinehart and Winston, New York, 1976), pp. 176–190.
O. K. Andersen,Phys. Rev. B 12:3060 (1975).
S. H. Wei and H. Krakauer,Phys. Rev. Lett.55:1200 (1985).
D. A. Papaconstantopoulos,Handbook of the Electronic Structure of Elemental Solids (Plenum Press, New York, 1986).
L. Goodwin, A. J. Skinner, and D. G. Pettifor,Europhrs. Lett. 9:701 (1989).
C. H. Xu, C. Z. Wang. C. T. Chan, and K. M. Ho,J. Phys. Condensed Matter 4:6047 (1992).
M. M. Sigalas and D. A. Papaconstantopoulos,Phys. Rev. B 49:1574 (1994).
J. M. Mercer. Jr., and M. Y. Chu,Phys. Rev. B 47:9366 (1993).
W. Kohn and L. J. Sham,Phys. Rev. 140:A1133 (1965).
P. Hohenberg and W. KohnPhys. Rev. 136:B864 (1964).
H.-E. Schaefer,Phys. Stat. Sol. A 102:47 (1987).
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Paper presented at the Twelfth Symposium on Thennophysical Properties, June 19–24, 1994, Boulder, Colorado, U.S.A.
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Mehl, M.J., Papaconstantopoulos, D.A. & Cohen, R.E. A tight-binding method for the evaluation of the total energy of large systems. Int J Thermophys 16, 503–510 (1995). https://doi.org/10.1007/BF01441916
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DOI: https://doi.org/10.1007/BF01441916