The role of the Ab initio electronic structure calculations in contemporary materials science

Key Engineering Materials

Volumn 227, Issue , 2002, Pages 261-272

  Sob M ^a   Friak M ^a   Wang, L G ^a   Vitek, V ^a  

^a INSTITUTE OF MATHEMATICS   (Czech Republic)

Author keywords

Ab initio calculations; Electronic structure; Magnetic phase transitions; Semiempirical interatomic potentials; Theoretical tensile strength

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC SCALES; ELECTRONIC STRUCTURE; INTERMETALLICS; IRON; MAGNETISM; PHASE TRANSITIONS; TENSILE STRENGTH;

DEFECT CONFIGURATIONS;

MATERIALS SCIENCE;

EID: 0036433880     PISSN: 10139826     EISSN: 16629795     Source Type: Book Series    
DOI: None     Document Type: Conference Paper

References (67)

1. P. Hohenberg and W. Kohn: Phys. Rev. 136 (1964), B864.
2. R.G. Parr and W. Yang: Density-Functional Theory of Atoms and Molecules (Oxford Univ. Press, Oxford-New York, 1989).
3. W. Kohn and L.J. Sham: Phys. Rev. 140 (1965), A1133.
4. 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 (1995), 6671.
5. O. Gunnarsson and R.O. Jones: Phys. Scr. 21 (1980), 394.
6. J.P. Perdew: Chem. Phys. Lett. 64 (1979), 127.
7. A. Zunger, J.P. Perdew and G. Oliver: Solid State Commun. 34 (1980), 933.
8. Z. Szotek, W.M. Temmerman and H. Winter: Phys. Rev. Lett. 72 (1994), 1244.
9. A. Svane: Phys. Rev. Lett. 72 (1994), 1248.
10. A. Svane and O. Gunnarsson: Phys. Rev. Lett. 65 (1990), 1148.
11. L. Hedin: Phys. Rev. 139 (1965), A796.
12. V.I. Anisimov, J. Zaanen and O.K. Andersen: Phys. Rev. B 44 (1991), 943.
13. V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyzyk and G.A. Sawatzky: Phys. Rev. B 48 (1993), 16929.
14. J.M. Ziman: Principles of the Theory of Solids (Cambridge Univ. Press, London, 1972).
15. H. Eschrig: Optimized LCAO Method and the Electronic Structure of Extended Systems (Akademie-Verlag, Berlin, 1988; Springer-Verlag, Berlin-Heidelberg, 1989).
16. T.L. Loucks: Augmented Plane Wave Method (Benjamin, New York-Amsterdam, 1967).
17. Quantum Theory of Real Materials, edited by J.R. Chelikowsky and S.G. Louie (Kluwer Academic Publishers, Boston-Dordrecht-London, 1996).
18. I. Turek, V. Drchal, J. Kudrnovský, M. Šob and P. Weinberger: Electronic Structure of Disordered Alloys, Surfaces and Interfaces (Kluwer Academic Publishers, Boston-London-Dordrecht, 1997).
19. P. Alippi, P.M. Marcus and M. Scheffler: Phys. Rev. Lett. 78 (1997), 3892.
20. S.L. Qiu, P.M. Marcus and H. Ma: J. Appl. Phys. 87 (2000), 5932.
21. D. Spišák and J. Hafner: Phys. Rev. B 61 (2000), 16129.
22. M. Friák, M. Šob and V. Vitek: Phys. Rev. B 63 (2001), 052405.
23. P.J. Craievich, M. Weinert, J.M. Sanchez and R.E. Watson: Phys. Rev. Lett. 72 (1994), 3076.
24. M. Sob, L.G. Wang and V. Vitek: Comput. Mat. Sci. 8 (1997), 100.
25. P. Blaha, K. Schwarz and J. Luitz: WIEN97, Technical University of Vienna 1997 (improved and updated Unix version of the original copyrighted WIEN-code, which was published by P. Blaha, K. Schwarz, P. Sorantin and S.B. Trickey: Comput. Phys. Commun. 59 (1990), 399).
26. H. Li, Y.S. Li, J. Quinn, D. Tian, J. Sokolov, F. Jona and P.M. Marcus: Phys. Rev. B 42 (1990), 9195.
27. M. Stampanoni, A. Vaterlaus, M. Aesschliman and F. Meier: Phys. Rev. Lett. 59 (1997), 2483.
28. J. Quinn, Y.S. Li, H. Li, D. Tian, F. Jona and P.M. Marcus: Phys. Rev. B 43 (1991), 3959.
29. A.M. Begley, S.K. Kim, E. Jona and P.M. Marcus: Phys. Rev. B 48 (1993), 1786.
30. B. Feldmann, B. Schirmer, A. Sokoll and M. Wuttig: Phys. Rev. B 57 (1998), 1014.
31. B. Schirmer, B. Feldmann and M. Wuttig: Phys. Rev. B 58 (1998), 4984.
32. W.A. Macedo, F. Sirotti, G. Panaccione, A. Schatz, W. Keune, W.N. Rodrigues and G. Rossi: Phys. Rev. B 58 (1998), 11534.
33. S.H. Lu, J. Quinn, D. Tian, F. Jona and P.M. Marcus: Surf. Sci. 209 (1989), 364.
34. G.C. Gazzadi, P. Luches, A. di Bona, L. Marassi, L. Pasquali, S. Valeri and S. Nannarone: Phys. Rev. B 61 (2000), 2246.
35. B. Schirmer and M. Wuttig: Phys. Rev. B 60 (1999), 12945.
36. E. Esposito, A.E. Carlsson, D.D. Ling, H. Ehrenreich and C.D. Gelatt, Jr.: Phil. Mag. 41 (1980), 251.
37. A.T. Paxton, P. Gumbsch and M. Methfessel: Phil. Mag. Lett. 63 (1991), 267.
38. W. Xu and J.A. Moriarty: Phys. Rev. B 54 (1996), 6941.
39. M. Šob, L.G. Wang and V. Vitek: Mat. Sci. Eng. A 234-236 (1997), 1075.
40. I.M. Mikhailovskii, I.Ya. Poltinin and L.I. Fedorova: Fizika Tverdogo Tela 23 (1981), 1291 (English translation in Sov. Phys. Solid State 23 (1981), 757).
41. M. Šob, L.G. Wang and V. Vitek: Phil. Mag. B 78 (1998), 653.
42. M. Šob, L.G. Wang and V. Vitek: Kovové materiály (Metallic Materials) 36 (1998), 145.
43. W. Li and T. Wang: J. Phys.: Condens. Matter 10 (1998), 9889.
44. W. Li and T. Wang: Phys. Rev. B 59 (1999), 3993.
45. D. Roundy, C.R. Krenn, M.L. Cohen and J.W. Morris, Jr.: Phys. Rev. Lett. 82 (1999), 2713.
46. J.W. Morris, Jr. and C.R. Krenn: Phil. Mag. A 80 (2000), 2827.
47. D. Roundy, C.R. Krenn, M.L. Cohen and J.W. Morris, Jr.: Phil. Mag. A, accepted for publication.
48. M. Friák, M. Šob and V. Vitek: in High-Temperature Ordered Intermetallic Alloys IX (Mater. Res. Soc. Symp. Proc. vol. 646, Materials Reseach Society, Warrendale, PA), accepted for publication.
49. F. Milstein and B. Farber: Phys. Rev. Lett. 44 (1980), 277.
50. F. Milstein and S. Chantasiriwan: Phys. Rev. B 58 (1998), 6006.
51. J.A. Moriarty: Phys. Lett. A 131 (1988), 41.
52. S. Fox and H.J.F. Jansen: Phys. Rev. B 53 (1996), 5119.
53. W.A. Harrison: Electronic Structure and Properties of Solids (Dover Publications, New York 1989).
54. A.T. Paxton: J. Phys. D: Appl. Phys. 20 (1996), 1689.
55. D.R. Bowler, M. Aoki, C.M. Goringe, A.P. Horsfield and D.G. Pettifor: Modelling Simul. Mater. Sci. Eng. 5 (1997), 199.
56. V. Vitek: Mat. Res. Soc. Bull. 21 (1996), No.2, 17.
57. A.F. Voter: in Intermetallic Compounds, vol. 1, eds. J.H. Westbrook and R.L. Fleischer (Wiley, Chichester-New York 1995), p. 77.
58. M.W. Finnis and J.E. Sinclair: Phil. Mag. A 50 (1984), 45.
59. F. Ercolessi, E. Tosatti and M. Parinello: Phys. Rev. Lett. 57 (1986), 719; Surf. Sci. 177 (1986), 314.
60. F. Ercolessi, E. Tosatti and M. Parinello: Phys. Rev. Lett. 57 (1986), 719; Surf. Sci. 177 (1986), 314.
61. M.I. Baskes: Phys. Rev. B 46 (1992), 2727.
62. C. Schmidt, F. Ernst, M.W. Finnis and V. Vitek: Phys. Rev. Lett. 75 (1995), 2160; C. Schmidt, M.W. Finnis, F. Ernst and V. Vitek: Phil. Mag. A 77 (1998), 1161.
63. C. Schmidt, F. Ernst, M.W. Finnis and V. Vitek: Phys. Rev. Lett. 75 (1995), 2160; C. Schmidt, M.W. Finnis, F. Ernst and V. Vitek: Phil. Mag. A 77 (1998), 1161.
64. D.G. Pettifor: Bonding and Structure of Molecules and Solids (Oxford University Press, Oxford 1995).
65. G.J. Ackland and R. Thetford: Phil. Mag. A 56 (1987), 15.
66. M. Mrovec, V. Vitek, D. Nguyen-Manh, D.G. Pettifor, L.G. Wang and M. Šob: in Multiscale Modelling of Materials, eds. V.V. Bulatov, T. Diaz de la Rubia, R. Phillips, E. Kaxiras, N. Ghoniem, Mater. Res. Soc. Symp. Proc. vol. 538 (Materials Reseach Society, Warrendale, PA, 1999), p. 529.
67. Multiscale Modelling of Materials, eds. V.V. Bulatov, T. Diaz de la Rubia, R. Phillips, E. Kaxiras, N. Ghoniem, Mater. Res. Soc. Symp. Proc. vol. 538 (Materials Reseach Society, Warrendale, PA, 1999).