Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: An ab initio study of the original and a modified Cockayne model

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 9, 2004, Pages

  Zijlstra, E S ^a   Kortus, J ^b   Krajci M ^c   Stadnik, Z M ^d   Bose, S K ^a  

^a BROCK UNIVERSITY   (Canada)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c INSTITUTE OF PHYSICS   (Slovakia)

^d UNIVERSITY OF OTTAWA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM DERIVATIVE; COPPER DERIVATIVE; IRON DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL MODIFICATION; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD; ELECTRONICS; EXPERIMENTAL MODEL; MOSSBAUER SPECTROSCOPY; PHYSICAL CHEMISTRY; RAMAN SPECTROMETRY;

EID: 2342435494     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.094206     Document Type: Article

References (58)

1. A.-P. Tsai, A. Inoue, and T. Masumoto, Jpn. J. Appl. Phys., Part 2, 26, L1505 (1987).
2. K. Hiraga, B.-P. Zhang, M. Hirabayashi, A. Inoue, and T. Masumoto, Jpn. J. Appl. Phys., Part 2, 27, L951 (1988).
3. Y. Calvayrac, A. Quivy, M. Bessière, S. Lefebvre, M. Cornier-Quiquandon, and D. Gratias, J. Phys. (Paris), 51, 417 (1990).
4. G. Trambly de Laissardière and T. Fujiwara, Phys. Rev. B, 50, 5999 (1994).
5. S. Roche and T. Fujiwara, Phys. Rev. B, 58, 11 338 (1998).
6. C.V. Landauro and H. Solbrig, Mater. Sci. Eng., A, 294-296, 600 (2000).
7. C.V. Landauro and H. Solbrig, Physica B, 301, 267 (2001).
8. H. Solbrig and C.V. Landauro, Physica B, 292, 47 (2000).
9. H. Solbrig and C. V. Landauro, in Advances in Solid State Physics, edited by B. Kramer (Springer, Berlin, 2002), Vol. 42, p. 151.
10. E. Cockayne, R. Philips, X.B. Kan, S.C. Moss, J.L. Robertson, T. Ishimasa, and M. Mori, J. Non-Cryst. Solids, 153-154, 140 (1993).
11. Z.M. Stadnik, D. Purdie, M. Garnier, Y. Baer, A.-P. Tsai, A. Inoue, K. Edagawa, S. Takeuchi, and K.H.J. Buschow, Phys. Rev. B, 55, 10 938 (1997).
12. M. Quiquandon, A. Quivy, J. Devaud, F. Faudot, S. Lefebvre, M. Bessière, and Y. Calvayrac, J. Phys.: Condens. Matter, 8, 2487 (1996).
13. A. Quivy, M. Quiquandon, Y. Calvayrac, F. Faudot, D. Gratias, C. Berger, R.A. Brand, V. Simonet, and F. Hippert, J. Phys.: Condens. Matter, 8, 4223 (1996).
14. X.B. Kan, J.L. Robertson, S.C. Moss, J. Kulik, T. Ishimasa, M. Mori, A. Quivy, D. Gratias, V. Elser, and P. Zschack, J. Non-Cryst. Solids, 153-154, 33 (1993).
15. T. Ishimasa and M. Mori, Philos. Mag. Lett., 62, 357 (1990).
16. H. Yamada, W. Iwakami, T. Takeuchi, U. Mizutani, M. Takata, S. Yamaguchi, and T. Matsuda, in Proceedings of the 6th International Conference on Quasicrystals, edited by S. Takeuchi and T. Fujiwara (World Scientific, Singapore, 1998), p. 664.
17. T. Takeuchi, H. Yamada, M. Takata, T. Nakata, N. Tanaka, and U. Mizutani, Mater. Sci. Eng., A, 294-296, 340 (2000).
18. Z.M. Stadnik, T. Takeuchi, N. Tanaka, and U. Mizutani, J. Phys.: Condens. Matter, 15, 6365 (2003).
19. F. Puyraimond, M. Tillard, C. Belin, M. Quiquandon, D. Gratias, A. Quivy, and Y. Calvayrac, Ferroelectrics, 250, 281 (2001).
20. F. Puyraimond, M. Quiquandon, D. Gratias, M. Tillard, C. Belin, A. Quivy, and Y. Calvayrac, Acta Crystallogr., Sect. A: Found. Crystallogr., 58, 391 (2002).
21. A. Sadoc, Philos. Mag. A, 60, 195 (1989).
22. A. Sadoc, C. Berger, and Y. Calvayrac, Philos. Mag. B, 68, 475 (1993).
23. J.P. Gomilšek, I. Arcon, A. Kodre, and J. Dolinšek, Solid State Commun., 123, 527 (2002).
24. J.P. Gomilšek, I. Arcon, A. Kodre, and J. Dolinšek, Solid State Commun., 126, 167 (2003).
25. G. Kresse and J. Furthmüller, Comput. Mater. Sci., 6, 15 (1996).
26. G. Kresse and J. Furthmüller, Phys. Rev. B, 54, 11 169 (1996).
27. W. Kohn and L.J. Sham, Phys. Rev., 140, A1133 (1965).
28. P.E. Blöchl, Phys. Rev. B, 50, 17 953 (1994).
29. G. Kresse and D. Joubert, Phys. Rev. B, 59, 1758 (1999).
30. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Phys. Rev. B, 46, 6671 (1992).
31. H.J. Monkhorst and J.D. Pack, Phys. Rev. B, 13, 5188 (1976).
32. M. Methfessel and A.T. Paxton, Phys. Rev. B, 40, 3616 (1989).
33. O.K. Andersen, Phys. Rev. B, 12, 3060 (1975).
34. O. Jepsen and O. K. Andersen, The Stuttgart TB-LMTO-ASA program (1998), see http://www.mpi-stuttgart.mpg.de/andersen/docs/manual.html
35. O.K. Andersen, C. Arcangelli, R.W. Tank, T. Saha-Dasgupta, G. Krier, O. Jepsen, and I. Dasgupta, Mater. Res. Soc. Symp. Proc. No. 491 (Materials Research Society, Pittsburgh, 1998).
36. E.S. Zijlstra and S.K. Bose, Phys. Rev. B, 67, 224204 (2003).
37. J.P. Perdew and Y. Wang, Phys. Rev. B, 45, 13 244 (1992).
38. P. Blaha, K. Schwarz, P. Sorantin, and S.B. Trickey, Comput. Phys. Commun., 59, 399 (1990).
39. P. Blaha, K. Schwarz, and P. Herzig, Phys. Rev. Lett., 54, 1192 (1985).
40. P. Blaha, K. Schwarz, and P.H. Dederichs, Phys. Rev. B, 37, 2792 (1988).
41. D. Singh, Phys. Rev. B, 43, 6388 (1991).
42. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
43. Z.M. Stadnik and G. Stroink, Phys. Rev. B, 47, 100 (1993).
44. Z.M. Stadnik, D. Purdie, M. Garnier, Y. Baer, A.-P. Tsai, A. Inoue, K. Edagawa, and S. Takeuchi, Phys. Rev. Lett., 77, 1777 (1996).
45. S.K. Bose, V. Drchal, J. Kudrnovský, O. Jepsen, and O.K. Andersen, Phys. Rev. B, 55, 8184 (1997).
46. D. Nguyen Manh, D. Mayou, A. Pasturel, and F. Cyrot-Lackmann, J. Phys. F: Met. Phys., 15, 1911 (1985).
47. P.J. Black, Acta Metall., 4, 172 (1956).
48. G. M. Bancroft, Mössbauer Spectroscopy: An Introduction for Inorganic Chemists and Geochemists (McGraw-Hill, London, 1973).
49. P. Dufek, P. Blaha, and K. Schwarz, Phys. Rev. Lett., 75, 3545 (1995).
50. G. Martínez-Pinedo, P. Schwerdtfeger, E. Caurier, K. Langanke, W. Nazarewicz, and T. Söhnel, Phys. Rev. Lett., 87, 062701 (2001).
51. Z.M. Stadnik, G. Stroink, H. Ma, and G. Williams, Phys. Rev. B, 39, 9797 (1989).
52. F. Hippert, R.A. Brand, J. Pelloth, and Y. Calvayrac, J. Phys.: Condens. Matter, 6, 11189 (1994).
53. R.A. Brand, J. Pelloth, F. Hippert, and Y. Calvayrac, J. Phys.: Condens. Matter, 11, 7523 (1999).
54. N. N. Greenwood and T. C. Gibb, Mössbauer Spectroscopy (Chapman and Hall, London, 1971).
55. N. Blaes, H. Fischer, and U. Gonser, Nucl. Instrum. Methods Phys. Res. B, 9, 201 (1985).
56. A. Shastri, F. Borsa, D.R. Torgeson, J.E. Shield, and A.I. Goldman, Phys. Rev. B, 50, 15 651 (1994).
57. CRC Handbook of Chemistry and Physics, 3rd ed., edited by D. R. Lide (CRC Press, Boca Raton, 2002).
58. A. Shastri, F. Borsa, D.R. Torgeson, and A.I. Goldman, Phys. Rev. B, 50, 4224 (1994).