Abstract
It is clear that one of the weakest points of current theories of point defects is in the treatment of the electronic structure of the host lattice. One of the advantages of cluster calculations is that the defect and lattice can be treated together. Great care is needed to incorporate the electrostatic field of the lattice outside the cluster correctly. Polarisation and distortion can be handled by cluster models where they are of short range, that is, for neutral defects. For charged defects hybrid models similar to those used by Wood and Opik(7,8) will have to be developed. The final method may well involve three regions: an innermost region in which the electronic structure is calculated in detail and self-consistently; a second region with model ions, interacting with each other through potentials of Born-Mayer type and with the inner region through pseudopotentials; and an outer continuum. The distortion of the whole would be controlled by some efficient algorithm similar to that used in the lattice simulation methods discussed in Chapter (1).
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References
Inui, T. and Uemura, Y., Prog. Theor, Phys. 5, 252 (1950).
Kojima, T., J. Phys. Soc. Japan 12, 908 (1957).
Kojima, T., J. Phys. Soc. Japan 12, 918 (1957)
Gourary, B.S. and Adrian, F.J., Phys. Rev. 105, 1180 (1957).
Stoneham, A.M., Phys. Stat. Sol.(b), {52}, 9 (1972)
Martino, F., Internat. J. Quantum Chem. 2, 217 (1968); 2, 233 (1968).
Opik, U. and Wood, R.F., Phys. Rev. 179, 772 (1969).
Wood, R.F. and Opik, U., Phys. Rev. 179, 783 (1969).
Gourary, B.S. and Fein, A.E., J. Appl. Phys. Suppl. 33, 331 (1962).
Kübler, J.K. and Friauf, R.J., Phys. Rev. 140, A1742 (1965).
Bartram, R.H., Stoneham, A.M. and Gash, P., Phys. Rev. 176, 1014 (1968).
Gash, P.W., Ph.D. Thesis, University of Connecticut (1970).
Wood, C.H. and Wang, S., Phys. Rev. B7, 2810 (1973); B7, 2827 (1973).
Harker, A.H., DPhil. Thesis, University of Oxford (1973).
Leung, C.H. and Song, K.S., Can. J. Phys. 58, 412 (1980).
Löwdin, P.O., Adv. Phys. 5, 1 (1956).
Shavitt, I. and Karplus, M., J. Chem. Phys. 36, 550 (1962).
Shavitt, I., Methods in Computational Physics 2, 1 (1963).
Landshoff, R., Z. Phys. 102, 201 (1936).
Paschalis, E. and Weiss, A., Theoret. Chim. Acta; 13, 381 (1969).
Bauer, R., Phys. Stat. Sol.(b), 50, 225 (1972); 50, 491 (1972).
Kunz, A.B., Phys. Stat. Sol. 36, 301 (1969).
Simmons, J.E., Lin, C.C., Lafon, E.E., Fouquet, D.F. and Chaney, R.C., J. Phys. C8, 1549 (1975).
Tubis, A., Phys. Rev. 102, 1049 (1956).
Clementi, E. and Roetti, C., At. and Nucl. Data Tables 14 (1974).
Wood, R.F., Phys. Rev. Lett. 11, 202 (1963).
Chaney, R.C. and Lin, C.C., Phys. Rev. B13, 848 (1976).
Song, K.S., Solid State Comnun. 21, 335 (1977).
Toyozawa, Y., Progr. Theor. Phys. (Kyoto), 12, 422 (1954).
Haken, H. and Schottky, W., Z. Phys. Chem. 16, 218 (1958).
Tosi, M.P. and Fumi, F.G., J. Phys, Chem. Solids 25, 45 (1964).
Stoneham, A.M. and Bartram, R.H., Phys. Rev. B2, 3403 (1970).
Bullett, D.W., Solid State Phys. 35, 129 (1980).
Hayns, M.R. and Dissado, L., Theoret. Chim. Acta. (Berlin), 37, 147 (1975).
Larkins, F.P., J. Phys. C. Solid State Phys. 4, 3065 (1971).
Müller, C.M. and Scherz, U., Phys. Rev. B21, 717 (1980).
Brescansin, L.M. and Ferreira, L.G., Phys. Rev. B20, 3415 (1979).
Koiller, B, and Brandi, H.S., Phys. Stat, Sol.(b), 92, 279 (1979).
Pisani, C., Dovesi, R. and Carosso, P., Phys. Rev. B20, 5345 (1979).
Kadura, P. and Kühne, L., Phys. Stat. Sol.(b), 88, 537 (1978).
Messmer, R.P., Phys. Rev. B15, 1811 (1977).
Baetzold, R.C., Mason, M.G. and Hamilton, J.F., J. Chem. Phys. 72, 366 (1980).
Messmer, R.P. and Watkins, G.D., Phys. Rev. 7, 2568 (1973).
Messmer, R.P., in Semiempirical Methods of Electronic Structure Calculation. Edited by G.A. Segal (Plenum Press, New York 1977).
Evarestov, R.A., Phys. Stat, Sol.(b), 72, 569 (1975).
Harker, A.H. and Larkins, F.P., J. Phys. C12, 2487, 2497, 2509 (1979).
Chadi, D.J. and Cohen, M.L., Phys. Rev. B8, 5747 (1973).
Pople, J.A. and Beveridge, D.L., Approximate Molecular Orbital Theory (McGraw-Hill, New York 1970)
Evarestov, R.A. and Lovchikov, V.A., Phys. Stat. Sol.(b), 79, 743 (1977).
Itoh, N., Stoneham, A.M. and Harker, A.H., J. Phys. C10, 4197 (1977).
Itoh, N., Stoneham, A.M. and Harker, A.H., J. Phys. Soc. Japan 49, 1364 (1980).
Slater, J,C., Phys. Rev. 81, 385 (1951); 82, 538 (1951).
Schwartz, K., Phys. Rev. B5, 2468 (1972).
Slater, J.C., Int. J.. Quantum Chem. Symposium 8, 81 (1974).
Katsuki, S., Palting, P. and Huzinaga, S., Comp. Phys. Commun., 14, 13 (1978).
Slater, J.C. and Johnson, K.H., Phys. Rev. B5, 844 (1972).
Slater, J.C., Adv. Quantum Chem. 6, 1 (1972).
Yu, H.L., Siqueira, de M.L. and Connolly, J.W.D., Phys. Rev. B14, 772 (1972).
Tang Kai, A.H., Calais, J-L and Hassib, A, J. Phys. Chem. Solids 40, 803 (1979).
Oliveira, L.E., Oliveira, P.M. and Maffeo, B., Phys. Stat. Sol.(b), 87, 25 (1978).
Ellis, D.E. and Parameswaran, T., Int. J. Quantum Chem. 5, 443 (1971).
Murrell, J.N. and Tennyson, J., Chem. Phys. Lett. 69, 212 (1980).
Tennyson, J. and Murrell, J.N., Mol. Phys. 42, 297 (1981).
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Harker, A.H. (1984). Computational methods for the electronic structure of defects in insulators. In: Catlow, C.R.A., Mackrodt, W.C. (eds) Computer Simulation of Solids. Lecture Notes in Physics, vol 166. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0017934
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