First-principles study of Fe and FeAl defects in SiGe alloys

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 12, 2008, Pages

  Carvalho, A ^a,b   Coutinho, J ^c   Jones, R ^a   Goss, J ^d   Barroso, M ^c   Briddon, P R ^d  

^a UNIVERSITY OF EXETER   (United Kingdom)

^b EPFL   (Switzerland)

^c UNIVERSITY OF AVEIRO   (Portugal)

^d NEWCASTLE UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 54149108830     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.125208     Document Type: Article

References (72)

1. A. A. Istratov, H. Hieslmair, and E. R. Weber, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s003390051074 70, 489 (2000).
2. A. A. Istratov, H. Hieslmair, and E. R. Weber, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s003390050968 69, 13 (1999).
3. A. Mesli, V. Kolkovsky, L. Dobaczewski, A. N. Larsen, and N. V. Abrosimov, Nucl. Instrum. Methods Phys. Res. B NIMBEU 0168-583X 10.1016/j.nimb.2006.10.025 253, 154 (2006).
4. K. Nauka and T. I. Kamins, Physica B PHYBE3 0921-4526 273-274, 603 (1999).
5. H. H. Woodbury and G. W. Ludwig, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.117.102 117, 102 (1960).
6. S. Greulich-Weber, J. R. Niklas, E. R. Weber, and J. M. Spaeth, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.6292 30, 6292 (1984).
7. P. Schwalbach, S. Laubach, M. Hartick, E. Kankeleit, B. Keck, M. Menningen, and R. Sielemann, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.64.1274 64, 1274 (1990).
8. H. Feichtinger, J. Waltl, and A. Gschwandtner, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(78)90194-1 27, 867 (1978).
9. C. B. Collins and R. O. Carlson, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.108.1409 108, 1409 (1957).
10. K. Wunstel, K. H. Froehner, and P. Wagner, Physica B & C 116, 301 (1983). 0378-4363
11. O. O. Awadelkarim and B. Monemar, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.342090 64, 6306 (1988).
12. H. Lemke, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.2210640123 64, 215 (1981).
13. A. Mesli, B. Vileno, C. Eckert, A. Slaoui, C. Pedersen, A. N. Larsen, and N. V. Abrosimov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.045206 66, 045206 (2002).
14. H. Indusekhar and V. Kumar, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.2210950134 95, 269 (1986).
15. S. Sakauchi, M. Suezawa, K. Sumino, and H. Nakashima, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.363695 80, 6198 (1996).
16. H. Overhof and H. Weihrich, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.10508 55, 10508 (1997).
17. S. Zhao, L. V. C. Assali, and L. C. Kimerling, Mater. Sci. Forum MSFOEP 0255-5476 196-201, 1333 (1995).
18. M. Sanati, N. G. Szwacki, and S. K. Estreicher, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.125204 76, 125204 (2007).
19. J. J. van Kooten, G. A. Weller, and C. A. J. Ammerlaan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.4564 30, 4564 (1984).
20. J.-M. Spaeth, S. Martini, and S. Greulich-Weber, Semicond. Sci. Technol. SSTEET 0268-1242 10.1088/0268-1242/13/7/011 13, 725 (1998).
21. W. Gehlhoff, P. Emanuelsson, P. Omling, and H. G. Grimmeiss, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.8560 41, 8560 (1990).
22. W. Gehlhoff, P. Emanuelsson, P. Omling, and H. G. Grimmeiss, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.7025 47, 7025 (1993).
23. H. Nakashima, T. Sadoh, and T. Tsurushima, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.16983 49, 16983 (1994).
24. A. Chantre and D. Bois, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.7979 31, 7979 (1985).
25. K. Irmscher, T. Kind, and W. Gehlhoff, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.7964 49, 7964 (1994).
26. P. Kruszewski, A. Mesli, L. Dobaczewski, N. V. Abrosimov, V. P. Markevich, and A. R. Peaker, J. Mater. Sci.: Mater. Electron. JSMEEV 0957-4522 10.1007/s10854-006-9104-5 18, 759 (2007).
27. P. Kruszewski, Vl. Kolkovsky, A. Mesli, L. Dobaczewski, N. V. Abrosimov, V. P. Markevich, and A. R. Peaker, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.233203 76, 233203 (2007).
28. A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.28.3628 28, 3628 (1983).
29. H. Katayama-Yoshida and A. Zunger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.53.1256 53, 1256 (1984)
30. H. Katayama-Yoshida and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.7877 31, 7877 (1985)
31. H. Katayama-Yoshida and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.8317 31, 8317 (1985).
32. H. Weihrich and H. Overhof, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.4680 54, 4680 (1996).
33. M. Sanati and S. K. Estreicher, Physica B PHYBE3 0921-4526 401-402, 105 (2007).
34. M. Hoehne, U. Juda, J. Wollweber, D. Schulz, J. Donecker, and A. Gerhardt, Mater. Sci. Forum MSFOEP 0255-5476 196-201, 359 (1995).
35. V. Kolkovsky, A. Mesli, L. Dobaczewski, N. V. Abrosimov, Z. R. Żytkiewicz, and A. R. Peaker, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/22/014 17, S2267 (2005).
36. Vl. Kolkovsky, A. Mesli, L. Dobaczewski, N. V. Abrosimov, Z. R. Żytkiewicz, and A. R. Peaker, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.195204 74, 195204 (2006).
37. P. R. Briddon and R. Jones, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(200001)217:1<131::AID-PSSB131>3.0.CO;2-M 217, 131 (2000).
38. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.3641 58, 3641 (1998).
39. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.1738 26, 1738 (1982).
40. C. D. Latham, S. Öberg, P. R. Briddon, and F. Louchet, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/39/016 18, 8859 (2006).
41. The test system was a 64 atom Si supercell containing the Fei or Fe-Al defects, sampled with an MP- 23 scheme.
42. G. W. C. Kaye and T. H. Laby, Tables of Physical and Chemical Constants, 14th ed. (Longman, London, 1973)
43. American Institute of Physics Handbook (McGraw-Hill, New York, 1957).
44. C. S. Wang, B. M. Klein, and H. Krakauer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.54.1852 54, 1852 (1985).
45. M. Körling and J. Häglund, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13293 45, 13293 (1992).
46. T. Asada and K. Terakura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.13599 46, 13599 (1992).
47. L. T. Kong and B. X. Liu, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1738516 84, 3627 (2004).
48. L. Vitos, P. A. Korzhavyia, and B. Johansson, Mater. Today 5, 14 (2002). 1369-7021
49. J. Zou and C. L. Fu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51. 2115 51, 2115 (1995).
50. J. Bogner, W. Steiner, M. Reissner, P. Mohn, P. Blaha, K. Schwarz, R. Krachler, H. Isper, and B. Sepiol, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.14922 58, 14922 (1998).
51. N. I. Kulikov, A. V. Postnikov, G. Borstel, and J. Braun, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.6824 59, 6824 (1999).
52. F. Lechermann, F. Welsch, C. Elsässer, C. Ederer, M. Fahnle, J. M. Sanchez, and B. Meyer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.132104 65, 132104 (2002).
53. J. M. Pruneda, R. Robles, S. Bouarab, J. Ferrer, and A. Vega, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.024440 65, 024440 (2001).
54. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
55. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
56. CRC Handbook of Chemistry and Physics, 81st ed., edited by, D. R. Lide, (CRC, Boca Raton, 2000).
57. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2085170 123, 174101 (2005).
58. M. Methfessel and A. T. Paxton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3616 40, 3616 (1989).
59. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
60. J. P. Goss, M. J. Shaw, and P. R. Briddon, Top. Appl. Phys. TAPHD4 0303-4216 104, 69 (2007).
61. A. Balsas, J. Coutinho, V. J. B. Torres, P. R. Briddon, and M. Barroso, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.085201 70, 085201 (2004).
62. P. Venezuela, R. H. Miwa, and A. Fazzio, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.115209 69, 115209 (2004).
63. L. W. Song, X. D. Zhan, B. W. Benson, and G. D. Watkins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.5765 42, 5765 (1990).
64. G. Henkelman and H. Jónsson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1329672 113, 9901 (2000)
65. G. Henkelman and H. Jónsson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1323224 113, 9978 (2000).
66. J. C. Aubry, T. Tyliszczak, A. P. Hitchcock, J.-M. Baribeau, and T. E. Jackman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.12872 59, 12872 (1999).
67. P. Mohn, C. Persson, P. Blaha, K. Schwarz, P. Novák, and H. Eschrig, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.196401 87, 196401 (2001).
68. K. A. Mäder, H. von Känel, and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.4364 48, 4364 (1993).
69. M. G. Holland and W. Paul, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.128.30 128, 30 (1962).
70. A. Mesli and A. N. Larsen, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/22/004 17, S2171 (2005).
71. J. Weber and M. I. Alonso, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.5683 40, 5683 (1989).
72. T. H. Geballe and F. J. Morin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.95.1085 95, 1085 (1954).