Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid Bi near melting using real-space pseudopotentials

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 13, 2010, Pages

  Souto, J ^a   Alemany, M M G ^a   Gallego, L J ^a   Gonzalez L E ^b   Gonzalez D J ^b  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b UNIVERSITY OF VALLADOLID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955205422     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.134201     Document Type: Article

References (71)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. R. Bellissent, C. Bergman, R. Ceolin, and J. P. Gaspard, Phys. Rev. Lett. 59, 661 (1987). 10.1103/PhysRevLett.59.661
4. Y. Greenberg, E. Yahel, E. N. Caspi, C. Benmore, B. Beuneu, M. P. Dariel, and G. Makov, EPL 86, 36004 (2009). 10.1209/0295-5075/86/36004
5. D. M. North, J. E. Enderby, and P. A. Egelstaff, J. Phys. C 1, 1075 (1968). 10.1088/0022-3719/1/4/326
6. U. Dahlborg and M. Davidovič, Phys. Chem. Liq. 15, 243 (1986). 10.1080/00319108608078486
7. Y. Waseda, The Structure of Non-Crystalline Materials (McGraw-Hill, New York, 1980).
8. U. Dahlborg and L. G. Olsson, Phys. Rev. A 25, 2712 (1982). 10.1103/PhysRevA.25.2712
9. U. Dahlborg and L. G. Olsson, J. Phys. F: Met. Phys. 13, 555 (1983). 10.1088/0305-4608/13/3/005
10. K. Shibata, S. Hoshino, and H. Fujishita, J. Phys. Soc. Jpn. 53, 899 (1984). 10.1143/JPSJ.53.899
11. L. Sani, L. E. Bove, C. Petrillo, and F. Sacchetti, J. Non-Cryst. Solids 353, 3139 (2007). 10.1016/j.jnoncrysol.2007.05.047
12. U. Balucani and M. Zoppi, Dynamics of the Liquid State (Clarendon, Oxford, 1994).
13. T. Scopigno, G. Ruocco, and F. Sette, Rev. Mod. Phys. 77, 881 (2005). 10.1103/RevModPhys.77.881
14. I. H. Umar and W. H. Young, J. Phys. F: Met. Phys. 4, 525 (1974). 10.1088/0305-4608/4/4/010
15. P. Ascarelli, Phys. Rev. 173, 271 (1968). 10.1103/PhysRev.173.271
16. M. Dzugutov and U. Dahlborg, Phys. Rev. A 40, 4103 (1989). 10.1103/PhysRevA.40.4103
17. J. Hafner and W. Jank, Phys. Rev. B 45, 2739 (1992). 10.1103/PhysRevB.45. 2739
18. T. Bryk and I. Mryglod, J. Phys.: Condens. Matter 12, 3543 (2000) 10.1088/0953-8984/12/15/304
19. T. Bryk and I. Mryglod, J. Phys.: Condens. Matter 13, 1343 (2001). 10.1088/0953-8984/13/7/301
20. G. A. de Wijs, G. Pastore, A. Selloni, and W. van der Lugt, Phys. Rev. Lett. 75, 4480 (1995). 10.1103/PhysRevLett.75.4480
21. G. A. de Wijs, Ph.D. thesis, Rijkuniversiteit Groningen, 1995.
22. See http://www.ices.utexas.edu/parsec/
23. T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000). 10.1103/RevModPhys.72.1041
24. M. M. G. Alemany, M. Jain, L. Kronik, and J. R. Chelikowsky, Phys. Rev. B 69, 075101 (2004) 10.1103/PhysRevB.69.075101
25. M. M. G. Alemany, M. Jain, M. L. Tiago, Y. Zhou, Y. Saad, and J. R. Chelikowsky, Comput. Phys. Commun. 177, 339 (2007). 10.1016/j.cpc.2007.04.003
26. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
27. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982). 10.1103/PhysRevLett.48.1425
28. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
29. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
30. N. Binggeli, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992). 10.1103/PhysRevLett.68.2956
31. D. Beeman, J. Comput. Phys. 20, 130 (1976). 10.1016/0021-9991(76)90059-0
32. H. Hellmann, Einführung in die Quantenchemie (Deuticke, Leipzig, 1937)
33. R. P. Feynman, Phys. Rev. 56, 340 (1939). 10.1103/PhysRev.56.340
34. X. G. Gong, G. L. Chiarotti, M. Parrinello, and E. Tosatti, Europhys. Lett. 21, 469 (1993). 10.1209/0295-5075/21/4/015
35. L. E. González, D. J. González, and M. J. Stott, Phys. Rev. B 77, 014207 (2008). 10.1103/PhysRevB.77.014207
36. L. Calderín, D. J. González, L. E. González, and J. M. López, J. Chem. Phys. 129, 194506 (2008). 10.1063/1.3020304
37. L. Gao, P. Li, H. Lu, S. F. Li, and Z. X. Guo, J. Chem. Phys. 128, 194304 (2008). 10.1063/1.2920484
38. R. L. McGreevy, A. Baranyai, and I. Ruff, Phys. Chem. Liq. 16, 47 (1986). 10.1080/00319108608078499
39. S. Takeda, S. Tamaki, and Y. Waseda, J. Phys. Soc. Jpn. 54, 2552 (1985). 10.1143/JPSJ.54.2552
40. J. R. D. Copley and S. W. Lovesey, Rep. Prog. Phys. 38, 461 (1975). 10.1088/0034-4885/38/4/001
41. T. Gaskell and S. Miller, J Phys. C 11, 3749 (1978). 10.1088/0022-3719/ 11/18/012
42. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic Press, New York, 1986)
43. J. P. Boon and S. Yip, Molecular Hydrodynamics (McGraw-Hill, New York, 1980).
44. A. Delisle, D. J. Gonzalez, and M. J. Stott, Phys. Rev. B 73, 064202 (2006) 10.1103/PhysRevB.73.064202
45. A. Delisle, D. J. Gonzalez, and M. J. Stott, J. Phys.: Condens. Matter 18, 3591 (2006). 10.1088/0953-8984/18/15/006
46. G. Doge, Z. Naturforsch. A 20, 634 (1965).
47. K. B. Larsen, Ph.D. thesis, MIT, 1964.
48. N. Petrescu and M. Petrescu, Rev. Roum. Chim. 15, 189 (1970).
49. J. D. Chai, D. Stroud, J. Hafner, and G. Kresse, Phys. Rev. B 67, 104205 (2003). 10.1103/PhysRevB.67.104205
50. M. M. G. Alemany, R. C. Longo, L. J. Gallego, D. J. González, L. E. González, M. L. Tiago, and J. R. Chelikowsky, Phys. Rev. B 76, 214203 (2007). 10.1103/PhysRevB.76.214203
51. L. Calderín, L. E. González, and D. J. González, J. Chem. Phys. 130, 194505 (2009). 10.1063/1.3137582
52. D. J. González, L. E. González, J. M. López, and M. J. Stott, J. Chem. Phys. 115, 2373 (2001) 10.1063/1.1389473
53. D. J. González, L. E. González, J. M. López, and M. J. Stott, Phys. Rev. B 65, 184201 (2002). 10.1103/PhysRevB.65.184201
54. A. Torcini, U. Balucani, P. H. K. de Jong, and P. Verkerk, Phys. Rev. E 51, 3126 (1995). 10.1103/PhysRevE.51.3126
55. F. Shimojo, K. Hoshino, and M. Watabe, J. Phys. Soc. Jpn. 63, 141 (1994). 10.1143/JPSJ.63.141
56. S. Kambayashi and G. Kahl, Phys. Rev. A 46, 3255 (1992) 10.1103/PhysRevA.46.3255
57. G. Kahl and S. Kambayashi, J. Phys.: Condens. Matter 6, 10897 (1994). 10.1088/0953-8984/6/50/004
58. J. Casas, D. J. González, and L. E. González, Phys. Rev. B 60, 10094 (1999). 10.1103/PhysRevB.60.10094
59. J. Casas, D. J. González, L. E. González, M. M. G. Alemany, and L. J. Gallego, Phys. Rev. B 62, 12095 (2000). 10.1103/PhysRevB.62.12095
60. M. M. G. Alemany, L. J. Gallego, and D. J. González, Phys. Rev. B 70, 134206 (2004). 10.1103/PhysRevB.70.134206
61. S. Blairs, Phys. Chem. Liq. 45, 399 (2007). 10.1080/00319100701272084
62. I. M. de Schepper, E. G. D. Cohen, C. Bruin, J. C. van Rijs, W. Montfrooij, and L. A. de Graaf, Phys. Rev. A 38, 271 (1988) 10.1103/PhysRevA.38. 271
63. I. M. Mryglod, I. P. Omelyan, and M. V. Tokarchuk, Mol. Phys. 84, 235 (1995). 10.1080/00268979500100181
64. T. Bryk and I. Mryglod, Condens. Matter Phys. 7, 471 (2004).
65. T. Bryk and I. Mryglod, Condens. Matter Phys. 11, 139 (2008).
66. M. Canales, L. E. González, and J. A. Padró, Phys. Rev. E 50, 3656 (1994). 10.1103/PhysRevE.50.3656
67. T. Bryk and I. Mryglod, Phys. Rev. E 63, 051202 (2001). 10.1103/PhysRevE.63.051202
68. J. Vollmann and D. Riedel, J. Phys.: Condens. Matter 8, 6175 (1996). 10.1088/0953-8984/8/34/007
69. R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957) 10.1143/JPSJ.12.570
70. D. A. Greenwood, Proc. Phys. Soc. London 71, 585 (1958). 10.1088/0370-1328/71/4/306
71. F. Sar, S. Mhiaoui, and J.-G. Gasser, J. Non-Cryst. Solids 353, 3622 (2007). 10.1016/j.jnoncrysol.2007.05.171