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Tight-binding calculations of electronic structure and resistivity of liquid and amorphous metals

Published online by Cambridge University Press:  10 February 2011

S. K. Bose
S. K. Bose*
Affiliation:
Physics Department, Brock University, St. Catharines, Ontario L2S 3A1, CANADA
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Abstract

We discuss various aspects of calculating the electronic structure of liquid and amorphous metals using the recursion method and the tight-binding linear muffin-tin orbitals (TB-LMTO) basis. Resistivity calculations for such systems based on the Kubo-Greenwood formula and the TB-LMTO-recursion method are presented and compared with similar calculations based on the linear combination of atomic and atomic-like orbitals (LCAO) and the chemical pseudopotential approach. Results for amorphous Fe and Co and liquid Hg, Pd, and some 3d transition metals are presented. Sources of error in the calculation and ways to improve upon the present calculations are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 105
Copyright
Copyright © Materials Research Society 1998

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References

REFERENCES

1. Andersen, O.K. and Jepsen, O., Phys. Rev. Lett. 53, 2571 (1984).Google Scholar
2. (a) Andersen, O.K., Jepsen, O., Sob, M. in Electronic structure and its applications, edited by Yossouff, M., Lecture Notes in Physics, vol. 283, Springer-Verlag, Berlin, 1987, pp. 1–57;Google Scholar
(b) Andersen, O.K., Jepsen, O. and Glötzel, D. in Highlights of Condensed Matter Theory, edited by Bassani, F., Fumi, F., and Tosi, M.P., North-Holland, Amsterdam, 1985, pp. 59–176.Google Scholar
3. Haydock, R., Solid State Physics: Advances in Research and Applications, vol. 35, edited by Seitz, F. and Turnbull, D., Academic Press, New York, 1980, pp. 215–94; see also articles by Y. Heine and M.J. Kelly in the same volume.Google Scholar
4. Bose, S.K., Jaswal, S.S., Andersen, O.K. and Hafner, J., Phys. Rev. B37, 9955 (1988).Google Scholar
5. Nowak, H.J., Andersen, O.K., Fujiwara, T., Jepsen, O., and Vargas, P., Phys. Rev. B 44, 3577 (1991).Google Scholar
6. Turek, I., J. Phys.: Condens. Matter 2, 10559 (1990).Google Scholar
7. Turek, I., J. Mag. & Mag. Materials 98, 119 (1991).Google Scholar
8. Bose, S.K., Jepsen, O. and Andersen, O.K.: Phys. Rev. B 48, 4265 (1993).Google Scholar
9. Bose, S.K., Jepsen, O. and Andersen, O.K., J. Phys.: Condens. Matter 6, 2145 (1994).Google Scholar
10. Hafner, J. and Krajci, M., Phys. Rev. Lett. 68, 2321 (1992).Google Scholar
11. Sabiryanov, R.F., Bose, S.K. and Burkov, S.E., J. Phys.: Condens. Matter 7, 5437 (1995).Google Scholar
12. Bose, S.K., Weiner, K., and Andersen, O.K., Phys. Rev. B 37, 6262 (1988).Google Scholar
13. Bose, S.K., Kudronovský, J., Mazin, I.I. and Andersen, O.K., Phys. Rev. B41, 7988 (1990).Google Scholar
14. Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., and Teller, E., J. Chem. Phys 21, 1087 (1953).Google Scholar
15. Sabiryanov, R.F., Bose, S.K. and Mryasov, O.N., Phys. Rev. B51, 8958(1995).Google Scholar
16. Gillan, M.J., J. Phys. C: Solid State Phys. 19, 6169 (1986).Google Scholar
17. van Heugten, W.F.W.M, Phys. Stat. Sol. B86, 277(1978);Google Scholar
van Heugten, W.F.W.M and de Hosson, J.Th.M, Phys. Stat. Sol. B90, 225(1978)Google Scholar
18. Waseda, Y., The Structure of Non-Crystalline Materials, Appendix 8 (McGraw-Hill, New York, 1980).Google Scholar
19. Carlsson, A.E., Gelatt, C.D. Jr, Ehrenreich, H., Phil. Mag. A41, 241 (1980).Google Scholar
20. von Barth, U. and Hedin, L., J. Phys. C: Solid State Physics 5, 1629(1972).Google Scholar
21. Perdew, J. P. and Wang, Y., Phys. Rev. B33, 8800 (1986).Google Scholar
22. Mott, N.F., Phil. Mag., 13, 989 (1966).Google Scholar
23. Ballentine, L.E., Adv. Chem. Phys., vol. 31, 263 (1975).Google Scholar
24. Mattheiss, L.F., and Warren, W.W. Jr, Phys. Rev. B16, 624 (1977).Google Scholar
25. Yonezawa, F. and Martino, F., Sol. State Commun. 18, 1471 (1976);Google Scholar
Yonezawa, F., Martino, F. and Asano, S., in Liquid Metals 1976, edited by Evans, R. and Greenwood, D.A., (Institute of Physics, London, 1977).Google Scholar
26. Allan, G., J. Phys. C: Solid State Phys. 17, 3945 (1984);Google Scholar
and in The Recursion Method and its Applications, edited by Pettifor, D.G. and Weaire, D.L., Springer Series in Solid State Sciences Vol. 58 (Springer-Verlag, Berlin, 1985),p. 61.Google Scholar
27. Jank, W., Hausleitner, Ch. and Hafner, J., J. Phys.: Condens. Matter 3, 4477 (1991).Google Scholar
28. Mayou, D., Europhys. Lett. 6, 549 (1988).Google Scholar
29. Mayou, D. and Khanna, S.N., J. Phys. I France 5, 1199 (1995).Google Scholar
30. Kubo, R., Can. J. Phys. 34, 1274 (1956).Google Scholar
31. Greenwood, D., Proc. Phys. Soc. London 71, 585 (1958).Google Scholar
32. Kramer, B. and Weaire, D., J. Phys. C: Solid State Phys. 11, L51 (1978).Google Scholar
33. Aldridge, R.V. and Raeburn, S. J., Phys. Lett. 56A, 211 (1976).Google Scholar
34. Wright, J.G., Liquid Metals (Institute of Physics Conference Series, vol.30), 251 (1977).Google Scholar
35. Kita, Y. and Morita, Z., J. Non-Cryst. Solids 61& 62, 1079 (1984).Google Scholar
36. Metals Reference Book, 5th ed., edited by Smithells, Colin J. (Butterworths, oLondon, 1976), p. 947.Google Scholar
37. (a) Ballentine, L.E., Bose, S.K. and Hammerberg, J.E., J. Non-Cryst. Solids 61 & 62, 1195 (1984);Google Scholar
Ballentine, L.E. and Hammerberg, J.E., Can. J. Phys. 62, 692 (1984);Google Scholar
Bose, S.K., Ballentine, L.E. and Hammerberg, J.E., J. Phys. F 13, 2089 (1983);Google Scholar
(b) Ballentine, L.E. and Kolář, M., J. Phys. C: Solid State Phys. 19, 981 (1986).Google Scholar
38. Andersen, O.K., Krier, G., Tank, R.W., Arcangeli, C., Dasgupta, T. and Jepsen, O., this volume., see also Andersen, O.K., Lectures on Methods of Electronic Structure Calculations, Proceedings of the Miniworkshop on “Methods of Electronic Structure Calculations” and Working Group on “Disordered Alloys”, ICTP, Trieste, Italy, (World Scientific Singapore, 1994), pp. 63–123.Google Scholar