First-principles study of ZrO2 Si interfaces: Energetics and band offsets

Physical Review B - Condensed Matter and Materials Physics

Volumn 72, Issue 4, 2005, Pages

  Dong, Y F ^a   Feng, Y P ^a   Wang, S J ^b   Huan, A C H ^a,b  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b INSTITUTE OF MATERIALS RESEARCH AND ENGINEERING   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33749233440     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.72.045327     Document Type: Article

References (45)

1. A. I. Kingon and S. K. Streiffer, Nature (London) NATUAS 0028-0836 10.1038/35023243 406, 1032 (2000).
2. G. D. Wilk, R. M. Wallace, and J. M. Anthony, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1361065 89, 5243 (2001).
3. M. Copel, M. A. Gribelyuk, and E. Gusev, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.125779 76, 436 (2000).
4. S. J. Wang, C. K. Ong, S. Y. Xu, P. Chen, W. C. Tjiu, J. W. Chai, A. C. H. Huan, W. J. Yoo, J. S. Lim, W. Feng, and W. K. Choi, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1354161 78, 1604 (2002).
5. S. J. Wang and C. K. Wong, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1467970 80, 2541 (2002).
6. J. P. Chang and Y. S. Lin, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1418265 79, 3666 (2001).
7. C. C. Fulton, G. Lucovsky, and R. J. Nemanich, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1639944 84, 580 (2004).
8. V. Fiorentini and G. Gulleri, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.266101 89, 266101 (2002).
9. X. Zhang, A. A. Demkov, Hao Li, X. Hu, Yi Wei, and J. Kulik, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.125323 68, 125323 (2003).
10. P. W. Peacock and J. Robertson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.057601 92, 057601 (2004).
11. C. J. Forst, C. R. Ashman, K. Schwarz, and P. E. Blochl, Nature (London) NATUAS 0028-0836 10.1038/nature02204 427, 53 (2004).
12. R. Puthenkovilakam, E. A. Carter, and J. P. Chang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.155329 69, 155329 (2004).
13. A. Fissel, J. Dabrowski, and H. J. Osten, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1471943 91, 8986 (2002).
14. P. W. Peacock and J. Robertson, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1637715 83, 5497 (2003).
15. R. Puthenkovilakam and J. P. Chang, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1650547 84, 1353 (2004).
16. S. Miyazaki, J. Vac. Sci. Technol. B JVTBD9 1071-1023 10.1116/1.1418405 19, 2212 (2001).
17. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, R558 (1993);
18. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.13115 48, 13115 (1993).
19. G. Kresse and J. Furthmuller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996);
20. G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
21. M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/301 14, 2717 (2002).
22. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, R7892 (1990).
23. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
24. G. Jomard, T. Petit, A. Pasturel, L. Magaud, G. Kresse, and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.4044 59, 4044 (1999).
25. A. Christensen and E. A. Carter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.8050 58, 8050 (1998);
26. A. Christensen and E. A. Carter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.16968 62, 16968 (2000).
27. C. J. Howard, R. J. Hill, and B. E. Reichert, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768187010279 44, 116 (1988).
28. A. Eichler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.205408 68, 205408 (2003).
29. C. J. Forst, P. E. Blochl, and K. Schwarz, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00427-5 27, 70 (2003).
30. C. G. Van de Walle and R. M. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.5621 34, 5621 (1986).
31. A. Baldereschi, S. Baroni, and R. Resta, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.734 61, 734 (1988);
32. M. Peressi, N. Binggeli, and A. Baldereschi, J. Phys. D JPAPBE 0022-3727 10.1088/0022-3727/31/11/002 31, 1273 (1998).
33. F. Bernaldini and V. Fiorentini, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.R9427 57, R9427 (1998).
34. J. Padilla and D. Vanderbilt, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00670-0 418, 64 (1998).
35. K. Reuter and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.035406 65, 035406 (2002).
36. A. Eichler and G. Kresse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.045402 69, 045402 (2004).
37. G. X. Qian, R. M. Martin, and D. J. Chadi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.38.7649 38, 7649 (1988).
38. X. Zhu and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.14142 43, 14142 (1991).
39. B. Kralik, E. K. Chang, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.7027 57, 7027 (1998).
40. J. Junquera, M. Zimmer, P. Ordejon, and P. Ghosez, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.155327 67, 155327 (2003).
41. L. Colombo, R. Resta, and S. Baroni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.5572 44, 5572 (1991).
42. A. Franciosi and C. van de Walle, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/S0167-5729(96)00006-4 25, 1 (1996).
43. S. Chambers, Y. Liang, Z. Yu, R. Droopad, J. Ramdani, and K. Eisenbeiser, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1310209 77, 1662 (2000).
44. J. Robertson, J. Vac. Sci. Technol. B JVTBD9 0734-211X 10.1116/1.591472 18, 1785 (2000).
45. S. Satpathy and R. M. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.8494 39, 8494 (1989).