Abstract
It has recently become feasible that theory Will be able to predict the structure of solids “ab-initio”, using only the atomic number of the constituent atoms as input. This is based on recent advances in density-functional theory and pseudopotential theory. A simple physical introduction of the concepts underlying these theories is presented. Special emphasis is given to examining the structure and effective correlation energies of defects in amorphous Si.
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References
P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
L. Hedin and B.I. Lundquist, J. Phys. C. 4, 2064 (1970).
J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
J.C. Phillips, Phys. Rev. 112. 685 (1958)
J.C. Phillips and L. Kleinman, Phys. Rev. 116, 287, 880 (1959).
E. Antoncik, J. Phys. Chem. Solids 10, 314 (1959).
M.L. Cohen and V. Heine, Solid State Physics 24, 37 (1970) and references therein.
J.D. Joannopoulos, T. Starkloff and M.A. Kastner, Phys. Rev. Lett. 38, 660 (1977)
T. Starkloff and J.D. Joannopoulos, Phys. Rev. B 16, 5212 (1977).
A. Redondo, W.A. Goddard III, and T.C. McGill, Phys. Rev. B 15, 5038 (1977).
A. Zunger and M.L. Cohen, Phys. Rev. B 20, 4082 (1979).
D.R. Hamann, M. Schluter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
G. Kerker, J. Phys. C 13, L189 (1980).
G.B. Bachelet, D.R. Hamann and M. Schluter, Phys. Rev. B 26, 4199 (1982).
K.M. Ho, J. Ihm and J.D. Joannopoulos, Phys. Rev. B 25, 4260 (1982).
D. Vanderbilt and J.D. Joannopoulos, Phys. Rev. Lett. 49, 823 (1982); Phys. Rev. B 27, 6311 (1983).
A. Zunger and M.L. Cohen, Phys. Rev. B 19, 568 (1979).
P.K. Lam and M.L. Cohen, Phys. Rev. B 24, 4224 (1981); Phys. Rev. B 25, 6139 (1982).
D.M. Bylander and L. Kleinman, Phys. Rev. B 27, 3152 (1983); Phys. Rev. B 29, 1534 (1984).
G.B. Bachelet, H. Greenside, G.A. Baraff and M. Schluter, Phys. Rev. b 24, 4745 (1981).
W. Andreoni, K. Maschke and M. Schluter, Phys. Rev. B 26, 2314 (1982).
S. Froyen and M.L. Cohen, Phys. Rev. B 29, 3770 (1984).
S. Froyen and M.L. Cohen, Phys. Rev. B 26, 3259, 5668 (1982).
S. Froyen and M.L. Cohen, Phys. Rev. B 28, 3258 (1983).
See for example, “The Physics of Hydrogenated Amorphous Silicon”, vols. 55 and 56 in Topics in Applied Physics, ed. by J.D. Joannopoulos and G. Lucovsky, Springer-Verlag 1984.
J. Bernholc, J. Elect. Mat. 14a, 781 (1985).
See, e.g., G.A. Baraff, E.O. Kane and M. Schluter, Phys. Rev. B 21, 5662 (1981).
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This work was supported in part by NSF Grant # DMR84-81715.
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Bar-Yam, Y., Joannopoulos, J.D. Ab-Initio Theory of Defect Structure in a-Si iH. MRS Online Proceedings Library 70, 97–106 (1986). https://doi.org/10.1557/PROC-70-97
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DOI: https://doi.org/10.1557/PROC-70-97