Microscopic modeling of the dielectric properties of silicon nitride

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 4, 2011, Pages

  Pham, T Anh ^a   Li, Tianshu ^a,b   Shankar, Sadasivan ^c   Gygi, Francois ^a,d   Galli, Giulia ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b The George Washington University   (United States)

^c INTEL CORPORATION   (United States)

^d University of California Davis   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961197724     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.045308     Document Type: Article

References (77)

1. F. L. Riley, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916. 2000.tb01182.x 83, 245 (2000).
2. M. H. Bocanegra-Bernal and B. Matovic, Mater. Sci. Eng. A MSAPE3 0921-5093 10.1016/j.msea.2009.09.064 527, 1314 (2010).
3. J. Schmidt, M. J. Kerr, and A. Cuevas, Semicond. Sci. Technol. SSTEET 0268-1242 10.1088/0268-1242/16/3/308 16, 164 (2001). (Pubitemid 32259318)
4. B. Sopori, J. Electron. Mater. JECMA5 0361-5235 10.1007/s11664-003-0086-2 32, 1034 (2003).
5. I. Fernandez-Cuesta, X. Borrise, and F. Perez-Murano, Nanotechnology NNOTER 0957-4484 10.1088/0957-4484/16/11/045 16, 2731 (2005). (Pubitemid 41436800)
6. I. Fernandez-Cuesta, X. Borrise, and F. Perez-Murano, J. Vac. Sci. Technol. B JVTBD9 0734-211X 10.1116/1.2375082 24, 2988 (2006). (Pubitemid 44866454)
7. M. J. Powell, B. C. Easton, and O. F. Hill, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.92166 38, 10 (1981).
8. G. D. Wilk, R. M. Wallace, and J. M. Anthony, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1361065 89, 5243 (2001).
9. T. P. Ma, IEEE Trans. Electron Devices IETDAI 0018-9383 10.1109/16.661229 45, 680 (1998).
10. Y. C. Yeo, Q. Lu, W. C. Lee, T. J. King, C. M. Hu, X. M. Wang, X. Guo, and T. P. Ma, IEEE Electron Device Lett. EDLEDZ 0741-3106 10.1109/55.877204 21, 540 (2000). (Pubitemid 32031233)
11. Y. C. Yeo, T. J. King, and C. M. Hu, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1506941 81, 2091 (2002).
12. R. W. G. Wyckoff, Crystal Structures, Vol. 2 (John Wiley and Sons, New York, 1963).
13. A. Y. Liu and Marvin L. Cohen, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.41.10727 41, 10727 (1990).
14. Y. Cai, L. Zhang, Q. Zeng, L. Cheng, and Y. Xu, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.74.174301 74, 174301 (2006). (Pubitemid 44778487)
15. A. Kuwabara, K. Matsunaga, and I. Tanaka, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.78.064104 78, 064104 (2008).
16. F. de Brito Mota, J. F. Justo, and A. Fazzio, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.58.8323 58, 8323 (1998).
17. L. Ouyang and W. Y. Ching, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.54.R15594 54, R15594 (1996).
18. S. R. Billeter, A. Curioni, D. Fischer, and W. Andreoni, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.73.155329 73, 155329 (2006). (Pubitemid 43659864)
19. P. Vashishta, R. K. Kalia, and I. Ebbsjo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.858 75, 858 (1995).
20. F. Alvarez, C. C. Diaz, A. A. Valladares, and R. M. Valladares, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.65.113108 65, 113108 (2002).
21. F. Alvarez and A. A. Valladares, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.68.205203 68, 205203 (2003).
22. J. F. Justo, F. de Brito Mota, and A. Fazzio, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.65.073202 65, 073202 (2002).
23. L. Giacomazzi and P. Umari, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.80.144201 80, 144201 (2009).
24. V. M. Bermudez, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.01.025 579, 11 (2005). (Pubitemid 40324864)
25. J. C. Idrobo, H. Iddir, S. Ogut, A. Ziegler, N. D. Browning, and R. O. Ritchie, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.72.241301 72, R241301 (2005). (Pubitemid 43022563)
26. X. S. Wang, G. Zhai, J. Yang, and N. Cue, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.60.R2146 60, R2146 (1999).
27. G. L. Zhao and M. E. Bachlechner, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.58.1887 58, 1887 (1998).
28. M. Yang, R. Q. Wu, W. S. Deng, L. Shen, Z. D. Sha, Y. Q. Cai, Y. P. Feng, and S. J. Wang, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.3072625 105, 024108 (2009).
29. S. M. Hu, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.2424093 113, 693 (1966).
30. E. A. Taft, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.2408318 118, 1341 (1971).
31. Z. Wang, M. A. Kelly, Z. Shen, G. Wang, X. Xiang, and J. T. Wetzel, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1481199 92, 808 (2002).
32. A. Karbassi, D. Ruf, A. D. Bettermann, C. A. Paulson, D. W. van der Weide, H. Tanbakuchi, and R. Stancliff, Rev. Sci. Instrum. RSINAK 0034-6748 10.1063/1.2953095 79, 094706 (2008).
33. T. A. Pham, T. Li, S. Shankar, F. Gygi, and G. Galli, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3303987 96, 062902 (2010).
34. 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).
35. X. Gonze and C. Lee, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.55. 10355 55, 10355 (1997).
36. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.47.1651 47, 1651 (1993).
37. R. Resta, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.66.899 66, 899 (1994). (Pubitemid 24821630)
38. R. Resta, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.1800 80, 1800 (1998).
39. P. Umari and A. Pasquarello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.157602 89, 157602 (2002).
40. I. Souza, J. Íñiguez, and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.117602 89, 117602 (2002).
41. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
42. P. Umari and A. Pasquarello, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.68.085114 68, 085114 (2003).
43. F. Giustino and A. Pasquarello, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.71.144104 71, 144104 (2005). (Pubitemid 41755465)
44. S. Hamel, A. J. Williamson, H. F. Wilson, F. Gygi, G. Galli, E. Ratner, and D. Wack, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2839332 92, 043115 (2008). (Pubitemid 351198870)
45. J. Nakamura, S. Ishihara, A. Natori, T. Shimizu, and K. Natori, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2178703 99, 054309 (2006).
46. J. Nakamura and K. Natori, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2335584 89, 053118 (2006). (Pubitemid 44350282)
47. N. Shi and R. Ramprasad, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.74.045318 74, 045318 (2006). (Pubitemid 44087231)
48. L. Yu, V. Ranjan, M. B. Nardelli, and J. Bernholc, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.80.165432 80, 165432 (2009).
49. M. Stengel and N. A. Spaldin, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.75.205121 75, 205121 (2007).
50. M. Stengel, D. Vanderbilt, and N. A. Spaldin, Nature Mater. 1476-1122 10.1038/nmat2429 8, 392 (2009).
51. R. Resta and K. Kunc, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.34. 7146 34, 7146 (1986).
52. B. Meyer and D. Vanderbilt, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.63.205426 63, 205426 (2001).
53. L. Bengtsson, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.59.12301 59, 12301 (1999).
54. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009);
55. [http://www.quantum-espresso.org].
56. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
57. N. Wada, S. A. Solin, J. Wong, and S. Prochazka, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(81)90169-1 43, 7 (1981). (Pubitemid 11495360)
58. R. D. Carson and S. E. Schnatterly, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.33.2432 33, 2432 (1986) and references therein.
59. D. Fischer, A. Curioni, S. Billeter, and W. Andreoni, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.236405 92, 236405 (2004).
60. F. Gygi, qbox, a scalable implementation of first-principles molecular dynamics [http://eslab.ucdavis.edu].
61. M. Misawa, T. Fukunaga, K. Niihara, T. Hirai, and K. Suzuki, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(79)90018-8 34, 313 (1979). (Pubitemid 10438596)
62. Yoshio Waseda, The Structure of Non-Crystalline Materials: Liquids and Amorphous Solids (McGraw-Hill, New York, 1980).
63. See [http://www.ncnr.nist.gov/resources/n-lengths/].
64. G. E. Jellison and F. A. Modine, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.118064 69, 371 (1996).
65. J. Bauer, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.2210390205 39, 411 (1977).
66. J. S. Thorp and R. I. Sharif, J. Mater. Sci. JMTSAS 0022-2461 10.1007/BF00552249 12, 2274 (1977).
67. J. S. Thorp, A. B. Ahmad, B. L. J. Kulesza, and T. G. Bushell, J. Mater. Sci. JMTSAS 0022-2461 10.1007/BF02396940 19, 3680 (1984).
68. T. Goto and T. Hirai, J. Mater. Sci. JMTSAS 0022-2461 10.1007/BF01148763 24, 821 (1989) and references therein.
69. G. Rieder and F. Olcaytug, Thin Solid Films THSFAP 0040-6090 10.1016/0040-6090(82)90485-0 89, 95 (1982). (Pubitemid 12569532)
70. C. E. Morosanu, Thin Solid Films THSFAP 0040-6090 10.1016/0040-6090(80) 90254-0 65, 171 (1980). (Pubitemid 10465365)
71. S. Ogata, N. Hirosaki, C. Kocer, and H. Kitagawa, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.64.172102 64, 172102 (2001).
72. E. K. Yu, D. A. Stewart, and S. Tiwari, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.77.195406 77, 195406 (2008).
73. J. Tobik and A. D. Corso, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1729853 120, 9934 (2004).
74. N. Shi and R. Ramprasad, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.75.155429 75, 155429 (2007).
75. T. Ono and K. Hirose, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.72. 085105 72, 085105 (2005). (Pubitemid 41506477)
76. H. G. Yoo and P. M. Fauchet, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.77.115355 77, 115355 (2008).
77. H. G. Yoo and P. M. Fauchet, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.77.209903 77, 209903 (E) (2008).