Parameterization of tight-binding models from density functional theory calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 15, 2011, Pages

  Urban, A ^a   Reese, M ^b,c   Mrovec, M ^b,c   Elsasser C ^b,c   Meyer, B ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b FRAUNHOFER INSTITUTE FOR MECHANICS OF MATERIALS IWM   (Germany)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80455125626     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.155119     Document Type: Article

References (69)

1. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, England, 2004).
2. M. W. Finnis and J. E. Sinclair, Philos. Mag. A PMAADG 0141-8610 10.1080/01418618408244210 50, 45 (1984).
3. F. H. Stillinger and T. A. Weber, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.31.5262 31, 5262 (1985);
4. F. H. Stillinger and T. A. Weber, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.33.1451 33, 1451 (E) (1986).
5. J. Tersoff, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.56.632 56, 632 (1986).
6. D. W. Brenner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.42.9458 42, 9458 (1990).
7. M. W. Finnis, Interatomic Forces in Condensed Matter (Oxford University Press, New York, 2003).
8. J. C. Slater and G. F. Koster, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.94.1498 94, 1498 (1954).
9. C. M. Goringe, D. R. Bowler, and E. Hernandez, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/60/12/001 60, 1447 (1997).
10. A. P. Horsfield and A. M. Bratkovsky, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/2/201 12, R1 (2000).
11. D. A. Papaconstantopoulos and M. J. Mehl, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/10/201 15, R413 (2003).
12. H. Amara, C. Bichara, and F. Ducastelle, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.113404 73, 113404 (2006). (Pubitemid 43462032)
13. D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.12947 51, 12947 (1995).
14. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.7260 58, 7260 (1998).
15. G. Seifert, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp069056r 111, 5609 (2007). (Pubitemid 47166763)
16. P. Koskinen and V. Mäkinen, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2009.07.013 47, 237 (2009).
17. O. K. Andersen and O. Jepsen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.53.2571 53, 2571 (1984).
18. D. Nguyen-Manh, D. G. Pettifor, and V. Vitek, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.4136 85, 4136 (2000). (Pubitemid 32020586)
19. M. Mrovec, D. Nguyen-Manh, D. G. Pettifor, and V. Vitek, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.094115 69, 094115 (2004).
20. M. Mrovec, R. Gröger, A. G. Bailey, D. Nguyen-Manh, C. Elsässer, and V. Vitek, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75. 104119 75, 104119 (2007).
21. W. C. Lu, C. Z. Wang, M. W. Schmidt, L. Bytautas, K. M. Ho, and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1638731 120, 2629 (2004).
22. W. C. Lu, C. Z. Wang, T. L. Chan, K. Ruedenberg, and K. M. Ho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.041101 70, 041101 (R) (2004).
23. W. C. Lu, C. Z. Wang, K. Ruedenberg, and K. M. Ho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.205123 72, 205123 (2005). (Pubitemid 43029436)
24. T.-L. Chan, Y. X. Yao, C. Z. Wang, W. C. Lu, J. Li, X. F. Qian, S. Yip, and K. M. Ho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.205119 76, 205119 (2007).
25. X. Qian, J. Li, L. Qi, C.-Z. Wang, T.-L. Chan, Y.-X. Yao, K.-M. Ho, and S. Yip, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.245112 78, 245112 (2008).
26. Y. X. Yao, C. Z. Wang, G. P. Zhang, M. Ji, and K.-M. Ho, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/23/235501 21, 235501 (2009).
27. D. Sánchez-Portal, E. Artacho, and J. M. Soler, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(95)00341-X 95, 685 (1995).
28. D. Sánchez-Portal, E. Artacho, and J. M. Soler, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/8/21/012 8, 3859 (1996).
29. X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.10891 47, 10891 (1993).
30. R. W. Nunes and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50.17611 50, 17611 (1994).
31. S. Goedecker, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1085 71, 1085 (1999).
32. D. G. Pettifor, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.63. 2480 63, 2480 (1989).
33. A. P. Horsfield, A. M. Bratkovsky, D. G. Pettifor, and M. Aoki, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.53.1656 53, 1656 (1996).
34. For a collection of review papers on BOPs see special issue of Prog. Mater. Sci. 52 (2007), edited by M. W. Finnis and R. Drautz.
35. J. Harris, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.31.1770 31, 1770 (1985).
36. A. P. Sutton, M. W. Finnis, D. G. Pettifor, and Y. Ohta, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/21/1/007 21, 35 (1988).
37. W. M. C. Foulkes and R. Haydock, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.39.12520 39, 12520 (1989).
38. P.-O. Löwdin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1747632 18, 365 (1950).
39. E. Francisco, L. Seijo, and L. Pueyo, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(86)90196-9 63, 391 (1986). (Pubitemid 16609924)
40. G. K. H. Madsen, E. J. McEniry, and R. Drautz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.184119 83, 184119 (2011).
41. M. D. Segall, C. J. Pickard, R. Shah, and M. C. Payne, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979609482494 89, 571 (1996).
42. N. Börnsen, B. Meyer, O. Grother, and M. Fähnle, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/25/105 11, L287 (1999).
43. S. Köstlmeier, C. Elsässer, and B. Meyer, Ultramicroscopy ULTRD6 0304-3991 10.1016/S0304-3991(99)00103-5 80, 145 (1999). (Pubitemid 29447607)
44. B. Meyer, F. Lechermann, C. Elsässer, and M. Fähnle, fortran 90 program for mixed-basis pseudopotential calculations for crystals, Max-Planck-Institut für Metallforschung, Stuttgart.
45. B. Meyer, Ph.D. thesis, Universität Stuttgart, 1998.
46. C. Elsässer, N. Takeuchi, K. M. Ho, C. T. Chan, P. Braun, and M. Fähnle, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/2/19/ 006 2, 4371 (1990).
47. O. F. Sankey and D. J. Niklewski, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.40.3979 40, 3979 (1989).
48. P. D. Haynes and M. C. Payne, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(97)00028-3 102, 17 (1997).
49. A. P. Horsfield, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.6594 56, 6594 (1997).
50. S. D. Kenny, A. P. Horsfield, and H. Fujitani, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.4899 62, 4899 (2000).
51. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. Garcia, and J. M. Soler, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521- 3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0 215, 809 (1999).
52. J. Junquera, O. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.64.235111 64, 235111 (2001).
53. E. Anglada, J. M. Soler, J. Junquera, and E. Artacho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.205101 66, 205101 (2002).
54. A. H. Larsen, M. Vanin, J. J. Mortensen, K. S. Thygesen, and K. W. Jacobsen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.195112 80, 195112 (2009).
55. A. Szabo and N. Ostlund, Modern Quantum Chemistry (MacMillan, New York, 1982).
56. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458452 92, 508 (1990).
57. G. Lippert, J. Hutter, P. Ballone, and M. Parrinello, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp9527766 100, 6231 (1996).
58. M. A. Basanta, Y. J. Dappe, P. Jelínek, and J. Ortega, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2006.09.003 39, 759 (2007). (Pubitemid 46729698)
59. D. J. Singh and L. Nordstrom, Planewaves, Pseudopotentials, and the LAPW Method (Springer, New York, 2006).
60. C. H. Xu, C. Z. Wang, C. T. Chan, and K. M. Ho, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/4/28/006 4, 6047 (1992).
61. H. Haas, C. Z. Wang, M. Fähnle, C. Elsässer, and K. M. Ho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.1461 57, 1461 (1998).
62. D. Nguyen-Manh, D. G. Pettifor, D. J. H. Cockayne, M. Mrovec, S. Znam, and V. Vitek, Bull. Mater. Sci. BUMSDW 0250-4707 10.1007/BF02712786 26, 43 (2003).
63. E. R. Margine, A. N. Kolmogorov, M. Reese, M. Mrovec, C. Elsässer, B. Meyer, R. Drautz, and D. G. Pettifor, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.155120 84, 155120 (2011).
64. M. Mrovec, M. Moseler, C. Elsässer, and P. Gumbsch, Prog. Mater. Sci. PRMSAQ 0079-6425 10.1016/j.pmatsci.2006.10.012 52, 230 (2007). (Pubitemid 46054099)
65. M. Mrovec, D. Nguyen-Manh, C. Elsässer, and P. Gumbsch, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.246402 106, 246402 (2011).
66. M. Reese, M. Mrovec, B. Meyer, and C. Elsässer, (unpublished).
67. B. C. Carlson and J. M. Keller, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.105.102 105, 102 (1957).
68. M. S. Tang, C. Z. Wang, C. T. Chan, and K. M. Ho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.53.979 53, 979 (1996);
69. M. S. Tang, C. Z. Wang, C. T. Chan, and K. M. Ho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.10982 54, 10982 (E) (1996).