First-principles calculation of the thermodynamics of Inx Ga1-x N alloys: Effect of lattice vibrations

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 23, 2006, Pages

  Gan, C K ^a   Feng, Y P ^b   Srolovitz, D J ^c  

^a INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

^b NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^c Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33745566466     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.235214     Document Type: Article

References (62)

1. Y. Nanishi, Y. Saito, and T. Yamaguchi, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 10.1143/JJAP.42.2549 42, 2549 (2003).
2. K. Osamura, S. Naka, and Y. Murakami, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.322064 46, 3432 (1975).
3. N. A. El-Masry, E. L. Piner, S. X. Liu, and S. M. Bedair, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.120639 72, 40 (1998).
4. D. Doppalapudi, S. B. Basu, J. K. F. Ludwig, and T. D. Moustakas, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.368251 84, 1389 (1998).
5. R. Singh, D. Doppalapudi, T. D. Moustakas, and L. T. Romano, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.118493 70, 1089 (1997).
6. Y. Sato and S. Sato, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 10.1143/JJAP.36.4295 36, 4295 (1997).
7. M. J. Paisley, Z. Sitar, J. B. Posthill, and R. F. Davis, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.575869 7, 701 (1989).
8. O. Brandt, H. Yang, B. Jenichen, Y. Suzuki, L. Daweritz, and K. H. Ploog, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.R2253 52, R2253 (1995).
9. D. Schikora, M. Hankeln, D. J. As, K. Lischka, T. Litz, A. Waag, T. Buhrow, and F. Henneberger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54. R8381 54, R8381 (1996).
10. H. Yang, L. X. Zheng, J. B. Li, X. J. Wang, D. P. Xu, Y. T. Wang, X. W. Hu, and D. D. Han, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.123019 74, 2498 (1999).
11. H. Gamez-Cuatzin, J. Tardy, P. Rojo-Romeo, A. Philippe, C. Bru-Chevalier, A. Souifi, G. Guillot, E. Martinez-Guerrero, G. Feuillet, B. Baudin, Phys. Status Solidi A PSSABA 0031-8965 10.1002/(SICI)1521-396X(199911)176:1<131:: AID-PSSA131>3.0.CO;2-D 176, 131 (1999).
12. Y. Taniyasu, K. Suzuki, D. H. Lim, A. W. Jia, M. Shimotomai, Y. Kato, M. Kobayashi, A. Yoshikawa, and K. Takahashi, Phys. Status Solidi A PSSABA 0031-8965 10.1002/1521-396X(200007)180:1<241::AID-PSSA241>3.0.CO;2-A 180, 241 (2000).
13. H. Okumura, H. Hamaguchi, T. Koizumi, K. Balakrishnan, Y. Ishida, M. Arita, S. Chichibu, H. Nakanish, T. Natatomo, and S. Yoshida, J. Cryst. Growth JCRGAE 0022-0248 189/190, 390 (1998).
14. A. Tabata, J. R. Leite, A. P. Lima, E. Silveira, V. Lemos, T. Frey, D. J. As, D. Schikora, and K. Lischka, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.124608 75, 1095 (1999).
15. I. H. Ho and G. B. Stringfellow, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.117683 69, 2701 (1996).
16. T. Saito and Y. Arakawa, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.1701 60, 1701 (1999).
17. T. Takayama, M. Yuri, K. Ito, T. Baba, and J. J. S. Harris, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.373783 88, 1104 (2000).
18. M. van Schilfgaarde, A. Sher, and A. B. Chen, J. Cryst. Growth JCRGAE 0022-0248 10.1016/S0022-0248(97)00073-0 178, 8 (1997).
19. J. Adhikari and D. A. Kofke, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1686897 95, 4500 (2004).
20. S. Y. Karpov, N. I. Podolskaya, I. A. Zhmakin, and A. I. Zhmakin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.235203 70, 235203 (2004).
21. T. Matsuoka, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.119440 71, 105 (1997).
22. L. K. Teles, J. Furthmüller, L. M. R. Scolfaro, J. R. Leite, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.2475 62, 2475 (2000).
23. M. Ferhat and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.075213 65, 075213 (2002).
24. J. A. Purton, M. Y. Lavrentiev, and N. L. Allan, J. Mater. Chem. JMACEP 0959-9428 10.1039/b409770j 15, 785 (2005).
25. A. Zunger, S. H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.65.353 65, 353 (1990).
26. S. H. Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.9622 42, 9622 (1990).
27. A. van de Walle and G. Ceder, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.11 74, 11 (2002).
28. G. D. Garbulsky, Ph.D. thesis, Massachusetts Institute of Technology, Cambridge (1996).
29. A. Silverman, A. Zunger, R. Kalish, and J. Adler, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/7/6/018 7, 1167 (1995).
30. M. Asta, R. McCormack, and D. de Fontaine, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.748 48, 748 (1993).
31. V. Ozoliņš and M. Asta, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.448 86, 448 (2001).
32. V. Ozoliņš, C. Wolverton, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.R5897 58, R5897 (1998).
33. C. Wolverton and V. Ozoliņš, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.5518 86, 5518 (2001).
34. A. van de Walle, G. Ceder, and U. V. Waghmare, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4911 80, 4911 (1998).
35. A. van de Walle and G. Ceder, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.5972 61, 5972 (2000).
36. P. N. Keating, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.145.637 145, 637 (1966).
37. A. Sher, M. van Schilfgaarde, A. B. Chen, and W. Chen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.4279 36, 4279 (1987).
38. F. Grosse and J. Neugebauer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.085207 63, 085207 (2001).
39. H. Ehrenreich and L. M. Schwartz, in Solid State Physics, edited by, H. Ehrenreich,,, F. Seitz,, and, D. Turnbull, (Academic, New York, 1976), Vol. 31. p. 149.
40. C. Jiang, C. Wolverton, J. Sofo, L. Q. Chen, and Z. K. Liu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.214202 69, 214202 (2004).
41. A. van de Walle, M. Asta, and G. Ceder, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 10.1016/S0364-5916(02)80006-2 26, 539 (2003).
42. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864B (1964).
43. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, 1133A (1965).
44. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
45. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, R7892 (1990).
46. A. F. Wright and J. S. Nelson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.7866 51, 7866 (1995).
47. W. Frank, C. Elsässer, and M. Fähnle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.1791 74, 1791 (1995).
48. G. Kresse, J. Furthmüller, and J. Hafner, Europhys. Lett. EULEEJ 0295-5075 32, 729 (1995).
49. K. Parlinski, Z.-Q. Li, and Y. Kawazoe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.4063 78, 4063 (1997).
50. G. J. Ackland, M. C. Warren, and S. J. Clark, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/37/017 9, 7861 (1997).
51. K. Parlinski and Y. Kawazoe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.15511 60, 15511 (1999).
52. A. van de Walle (private communication).
53. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.7231 43, 7231 (1991).
54. S. Baroni, S. de Gironcoli, A. D. Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
55. D. de Fontaine, in Solid State Phys. edited by, H. Ehrenreich, and, D. Turnbull, (Academic Press, New York, 1979), Vol. 34, p. 73.
56. C. Kittel and H. Kroemer, Thermal Physics (Freeman, San Francisco, 1980).
57. A. Zunger, in Statics and Dynamics of Alloy Phase Transformations, edited by, P. E. A. Turchi, and, A. Gonis, (Plenum New York, 1994), p. 361.
58. G. Burns, Solid State Physics (Academic Press, Orlando, 1985).
59. C. Bungaro, K. Rapcewicz, and J. Bernholc, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.6720 61, 6720 (2000).
60. A. F. Wright and J. S. Nelson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.2159 50, 2159 (1994).
61. H. Schulz and K. H. Thiemann, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(77)90959-0 23, 815 (1977).
62. K. Karch, J. M. Wagner, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.7043 57, 7043 (1998).