First-principles study of the electronic structure, optical properties, and lattice dynamics of BC2N

Journal of Physical Chemistry C

Volumn 114, Issue 6, 2010, Pages 2783-2791

  Li, Yanlu ^a   Fan, Weiliu ^a   Sun, Honggang ^a   Cheng, Xiufeng ^a   Li, Pan ^a   Zhao, Xian ^a   Jiang, Minhua ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

C ATOMS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HEAT CAPACITIES; LATTICE DYNAMICS; MAIN FREQUENCY; PLANE-WAVE PSEUDOPOTENTIAL METHOD; RAMAN PEAK; RELATIVE MOVEMENT; RESEARCH AND APPLICATION; ROOM TEMPERATURE; THERMODYNAMIC ASPECTS; VIBRATION FREQUENCY; VIBRATION STATE; Z-DIRECTIONS;

ATOMS; BOND STRENGTH (CHEMICAL); CRYSTAL LATTICES; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OPTICAL PROPERTIES; SOLIDS;

VIBRATION ANALYSIS;

EID: 77249090247     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9104739     Document Type: Article

References (40)

1. Liu, A. Y.; Cohen, M. L. Science 1989, 245, 841.
2. Teter, D. M.; Hemley, R. J. Science 1996, 271, 53.
3. Irifune, T.; Kurio, A.; Sakamoto, S.; Inoue, T.; Sumiya, H. Nature (London) 2003, 421, 599.
4. Teter, D. M. MRS Bull. 1998, 23, 22, and references therein.
5. Bai, X. D.; Wang, E. G.; Yu, J.; Yang, H. Appl. Phys. Lett. 2000, 77, 67.
6. Sugino, T.; Hieda, H. Diamond Relat. Mater. 2000, 9, 1233.
7. Kulish, W. Phys. Status Solidi (a) 2000, 177, 63.
8. Polo, M. C.; Martinez, E.; Esteve, J.; Andujar, J. L. Diamond Relat. Mater. 1999, 8, 423.
9. Solozhenko, V. L.; Andrault, D.; Fiquet, G.; Mezouar, M.; Rubie, D. C. Appl. Phys. Lett. 2001, 78, 1385.
10. Zhao, Y.; He, D. W.; Daemen, L. L.; Shen, T. D.; Schwarz, R. B.; Zhu, Y.; Bish, D. L.; Huang, J.; Zhang, J.; Shen, G.; Qian, J.; Zerda, T. W. J. Mater. Res. 2002, 17, 3139.
11. Sun, H.; Jhi, S. H.; Roundy, D.; Cohen, M. L.; Louie, S. G. Phys. Rev. B 2001, 64, 094108.
12. Sun, J.; Zhou, X. F.; Qian, G. R.; Chen, J. Appl. Phys. Lett. 2006, 89, 151911.
13. Zhou, X.; Sun, J.; Fan, Y.; Chen, J.; Wang, H.; Guo, X.; He, J.; Tian, Y. Phys. Rev. B 2007, 76, 100101 (R).
14. Luo, X. G.; Guo, X. J.; Liu, Z. Y.; He, J. L.; Yu, D. L.; Xu, B.; Tian, Y. J.; Wang, H. T. Phys. Rev. B 2007, 76, 092107.
15. Luo, X.; Guo, X.; Xu, B.; Wu, Q.; Hu, Q.; Liu, Z.; He, J.; Yu, D.; Tian, Y.; Wang, H. Phys. Rev. B 2007, 76, 094103.
16. Kim, E.; Pang, T.; Utsumi, W.; Solozhenko, V. L.; Zhao, Y. Phys. Rev. B 2007, 75, 184115.
17. Mattesini, M.; Matar, S. F. Int. J. Inorg. Mater. 2001, 3, 943.
18. Chen, S.; Gong, X. G.; Wei, S.-H. Phys. Rev. Lett. 2007, 98, 015502.
19. Zhou, X. F.; Sun, J.; Qian, Q. R.; Guo, X. J.; Liu, Z. Y. J. Appl. Phys. 2009, 105, 093521.
20. Sun, J.; Zhou, X. F.; Chen, J.; Fan, Y. X.; Wang, H. T. Phys. Rev. B 2006, 74, 193101.
21. Cheng, Y. C.; Wu, X. L.; Li, S. H.; Chu, Paul, K. Solid State Commun. 2008, 146, 69.
22. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045.
23. Segall, M.; Lindan, P.; Probert, M.; Pickard, C.; Hasnip, P.; Clark, S.; Payne, M. J. Phys.: Condens. Matter 2002, 14, 2717.
24. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
25. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
26. Monkhorst, H. J.; Pack, J. Phys. Rev. B 1976, 13, 5188.
27. Sanchez-Portal, D.; Artacho, E.; Soler, J. M. Solid State Commun. 1995, 95, 685.
28. Segall, M. D.; Shah, R.; Pickard, C. J.; Payne, M. C. Phys. Rev. B 1996, 54, 16317.
29. Gonze, X. Phys. Rev. B 1997, 55, 10337.
30. Komatsu, T.; Nomura, M.; Kakudate, Y.; Fujiwara, S. J. Mater. Chem. 1996, 6, 1799.
31. Yu, P. Y.; Cardona, M. Fundamentals of Semiconductors; Springer-Verlag: Berlin, 1996.
32. Saha, S.; Sinha, T. P. Phys. Rev. B 2000, 62, 8828.
33. Cai, M. Q.; Yin, Z.; Zhang, M. S. Appl. Phys. Lett. 2003, 83, 2805.
34. Hu, K. X.; Jones, I. P. J. Phys. D: Appl. Phys. 2005, 38, 183.
35. Baroni, S.; Gironcoli, de, S.; Dal Corso, A.; Giannozzi, P. Rev. Mod. Phys. 2001, 73, 515.
36. Parlinske, K.; Li, Z. Q.; Kawazoe, Y. Phys. Rev. Lett. 1998, 81, 3298.
37. Hubble, H. W.; Kudryashov, I. V.; Solozhenko, L.; Zinin, P. V.; Sharma, S. K.; Ming, L. C. J. Raman Spectrosc. 2004, 35, 822.
38. Maradudin, A. A.; Montroll, E. W.; Weiss, G. H.; Ipatova, I. P. Theory of Lattice Dynamics in the Harmonic Approximation, 2nd ed.; Academic: New York, 1971.
39. Xiao, Y.; Yan, X. H.; Xiang, J.; Mao, Y. L.; Zhang, Y.; Cao, J. X.; Ding, J. W. Appl. Phys. Lett. 2004, 84, 4626.
40. Tohei, T.; Kuwabara, A.; Oba, F.; Tanaka, I. Phys. Rev. B 2006, 73, 064304.