Electronic and optical properties of polyicosahedral Si nanostructures: A first-principles study

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 7, 2008, Pages

  Nishio, Kengo ^a   Ozaki, Taisuke ^a,b   Morishita, Tetsuya ^a   Shinoda, Wataru ^a   Mikami, Masuhiro ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 40949150166     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.075431     Document Type: Article

References (60)

1. N.-M. Park, C.-J. Choi, T.-Y. Seong, and S.-J. Park, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.1355 86, 1355 (2001).
2. K. Nishio, J. Kōga, T. Yamaguchi, and F. Yonezawa, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.195304 67, 195304 (2003).
3. K.-M. Ho, A. A. Shvartsburg, B. Pan, Z.-Y. Lu, C.-Z. Wang, J. G. Wacker, J. L. Fye, and M. F. Jarrold, Nature (London) NATUAS 0028-0836 10.1038/33369 392, 582 (1998).
4. T. Bachels and R. Schäfer, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00622-9 324, 365 (2000).
5. Y. Zhao and B. I. Yakobson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.035501 91, 035501 (2003).
6. Y. Zhao, Y.-H. Kim, M.-H. Du, and S. B. Zhang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.015502 93, 015502 (2004).
7. K. Nishio, T. Morishita, W. Shinoda, and M. Mikami, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2337291 125, 074712 (2006).
8. K. Nishio, T. Morishita, W. Shinoda, and M. Mikami, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.245321 72, 245321 (2005).
9. S. Iijima, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 10.1143/JJAP.26.357 26, 357 (1987).
10. S. Iijima, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 10.1143/JJAP.26.1404 26, 365 (1987).
11. F. S. Khan and J. Q. Broughton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.11754 43, 11754 (1991).
12. J. Pan and M. V. Ramakrishna, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.15431 50, 15431 (1994).
13. J. Wang, X. Zhou, G. Wang, and J. Zhao, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.113412 71, 113412 (2005).
14. E. Kaxiras, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.64.551 64, 551 (1990).
15. B.-X. Li, J.-H. Liu, and S.-C. Zhan, Eur. Phys. J. D EPJDF6 1434-6060 10.1140/epjd/e2004-00173-4 32, 59 (2005).
16. H. Hiura, T. Miyazaki, and T. Kanayama, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.1733 86, 1733 (2001).
17. T. Miyazaki, H. Hiura, and T. Kanayama, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.121403 66, 121403 (R) (2002).
18. V. Kumar, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2004. 03.012 30, 260 (2004).
19. A. K. Singh, V. Kumar, and Y. Kawazoe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.115429 71, 115429 (2005).
20. Q. Sun, Q. Wang, P. Jena, B. K. Rao, and Y. Kawazoe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.135503 90, 135503 (2003).
21. N. Gonzalez Szwacki and B. I. Yakobson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.035406 75, 035406 (2007).
22. J. Tersoff, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.5566 39, R5566 (1989).
23. M. Menon and E. Richter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.83.792 83, 792 (1999).
24. B.-X. Li, P. L. Cao, R. Q. Zhang, and S. T. Lee, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.125305 65, 125305 (2002).
25. J. Bai, X. C. Zeng, H. Tanaka, and J. Y. Zeng, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.0308467101 101, 2664 (2004).
26. S. Yamada and H. Fujiki, Jpn. J. Appl. Phys., Part 2 JAPLD8 0021-4922 10.1143/JJAP.45.L837 45, L837 (2006).
27. P. V. Avramov, A. A. Kuzubov, A. S. Fedorov, P. B. Sorokin, F. N. Tomilin, and Y. Maeda, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.205427 75, 205427 (2007).
28. J. S. Kasper, P. Hagenmuller, M. Pouchard, and C. Cros, Science SCIEAS 0036-8075 10.1126/science.150.3704.1713 150, 1713 (1965).
29. H. Fukuoka, K. Ueno, and S. Yamanaka, J. Organomet. Chem. JORCAI 0022-328X 10.1016/S0022-328X(00)00404-6 611, 543 (2000).
30. E. Reny, S. Yamanaka, C. Cros, and M. Pouchard, Chem. Commun. (Cambridge) CHCOFS 1359-7345 2000, 2505.
31. S. Yamanaka, E. Enishi, H. Fukuoka, and M. Yasukawa, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic990778p 39, 56 (2000).
32. G. B. Adams, M. O'Keeffe, A. A. Demkov, O. F. Sankey, and Y.-M. Huang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.8048 49, 8048 (1994).
33. S. Saito and A. Oshiyama, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.2628 51, 2628 (1995).
34. K. Moriguchi, M. Yonemura, A. Shintani, and S. Yamanaka, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.9859 61, 9859 (2000).
35. D. Connétable, V. Timoshevskii, E. Artacho, and X. Blase, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.206405 87, 206405 (2001).
36. B. Marsen and K. Sattler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.11593 60, 11593 (1999).
37. R. Kagimura, R. W. Nunes, and H. Chacham, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.115502 95, 115502 (2005).
38. U. Landman, R. N. Barnett, A. G. Scherbakov, and P. Avouris, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.1958 85, 1958 (2000).
39. S. Sirichantaropass, V. M. García-Suárez, and C. J. Lambert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.075328 75, 075328 (2007).
40. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
41. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
42. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
43. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
44. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.5414 41, 5414 (1990).
45. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
46. T. Ozaki, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.155108 67, 155108 (2003).
47. T. Ozaki and H. Kino, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69. 195113 69, 195113 (2004).
48. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002).
49. The code, OpenMX, pseudo-atomic basis functions, pseudopotentials are available from http://www.openmx-square.org/
50. P. Csaszar and P. Pulay, J. Mol. Struct. JMOSB4 0022-2860 31, 114 (1984).
51. A. J. Read, R. J. Needs, K. J. Nash, L. T. Canham, P. D. J. Calcott, and A. Qteish, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.1232 69, 1232 (1992).
52. D. L. Dexter, in Solid State Physics, edited by, F. Seitz, and, D. Turnbull, (Academic, New York, 1958), Vol. 6, p. 358.
53. T. Akiyama, K. Nakamura, and T. Ito, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.033307 74, 033307 (2006).
54. J. E. Northrup, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.1419 44, 1419 (1991).
55. R. E. Peierls, Quantum Theory of Solids (Oxford University Press, New York, 1955).
56. J. W. Mintmire, B. I. Dunlap, and C. T. White, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.631 68, 631 (1992).
57. D. Connétable, G.-M. Rignanese, J.-C. Charlier, and X. Blase, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.015503 94, 015503 (2005).
58. A. Kokalj, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(03) 00104-6 28, 155 (2003);
59. code available from http://www.xcrysden.org/
60. C.-Y. Zhang, H.-S. Wu, and H. Jiao, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.05.110 410, 457 (2005).