Ab initio design of high-k dielectrics: LaxY 1-xAlO3

Physical Review Letters

Volumn 94, Issue 14, 2005, Pages

  Shevlin, Stephen A ^a,b   Curioni, Alessandro ^a   Andreoni, Wanda ^a  

^a IBM RESEARCH ZURICH   (Switzerland)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL APPROXIMATION; LOCAL-DENSITY APPROXIMATION (LDA); METAL-OXIDE SEMICONDUCTOR DEVICES; ORTHORHOMBIC MODIFICATION;

ALUMINA; APPROXIMATION THEORY; CRYSTAL STRUCTURE; FIELD EFFECT TRANSISTORS; LANTHANUM ALLOYS; PEROVSKITE; PHASE SEPARATION; PROBABILITY DENSITY FUNCTION; SEMICONDUCTOR DEVICES; SILICA; SYSTEM STABILITY;

DIELECTRIC MATERIALS;

EID: 18144384439     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.94.146401     Document Type: Article

References (48)

1. P. S. Peercey, Nature (London) 406, 1023 (2000).
2. A. I. Kingon, J.-P. Maria, and S. K. Streiffer, Nature (London) 406, 1032 (2000).
3. G. D. Wilk, R. M. Wallace, and J. M. Anthony, J. Appl. Phys. 89, 5243 (2001).
4. See, e.g., E. P. Gusev et al., Microelectron. Eng. 59, 341 (2001); M. Copel et al., Appl. Phys. Lett. 78, 2670 (2001); S. Zafar et al., ibid. 81, 2608 (2002); S. Ramanathan et al., ibid. 79, 2621 (2001); A. Javey et al., Nat. Mater. 1, 241 (2002); H. Kim, P. C. McIntyre, and K. C. Saraswat, Appl. Phys. Lett. 82, 106 (2003).
5. See, e.g., E. P. Gusev et al., Microelectron. Eng. 59, 341 (2001); M. Copel et al., Appl. Phys. Lett. 78, 2670 (2001); S. Zafar et al., ibid. 81, 2608 (2002); S. Ramanathan et al., ibid. 79, 2621 (2001); A. Javey et al., Nat. Mater. 1, 241 (2002); H. Kim, P. C. McIntyre, and K. C. Saraswat, Appl. Phys. Lett. 82, 106 (2003).
6. See, e.g., E. P. Gusev et al., Microelectron. Eng. 59, 341 (2001); M. Copel et al., Appl. Phys. Lett. 78, 2670 (2001); S. Zafar et al., ibid. 81, 2608 (2002); S. Ramanathan et al., ibid. 79, 2621 (2001); A. Javey et al., Nat. Mater. 1, 241 (2002); H. Kim, P. C. McIntyre, and K. C. Saraswat, Appl. Phys. Lett. 82, 106 (2003).
7. See, e.g., E. P. Gusev et al., Microelectron. Eng. 59, 341 (2001); M. Copel et al., Appl. Phys. Lett. 78, 2670 (2001); S. Zafar et al., ibid. 81, 2608 (2002); S. Ramanathan et al., ibid. 79, 2621 (2001); A. Javey et al., Nat. Mater. 1, 241 (2002); H. Kim, P. C. McIntyre, and K. C. Saraswat, Appl. Phys. Lett. 82, 106 (2003).
8. See, e.g., E. P. Gusev et al., Microelectron. Eng. 59, 341 (2001); M. Copel et al., Appl. Phys. Lett. 78, 2670 (2001); S. Zafar et al., ibid. 81, 2608 (2002); S. Ramanathan et al., ibid. 79, 2621 (2001); A. Javey et al., Nat. Mater. 1, 241 (2002); H. Kim, P. C. McIntyre, and K. C. Saraswat, Appl. Phys. Lett. 82, 106 (2003).
9. See, e.g., E. P. Gusev et al., Microelectron. Eng. 59, 341 (2001); M. Copel et al., Appl. Phys. Lett. 78, 2670 (2001); S. Zafar et al., ibid. 81, 2608 (2002); S. Ramanathan et al., ibid. 79, 2621 (2001); A. Javey et al., Nat. Mater. 1, 241 (2002); H. Kim, P. C. McIntyre, and K. C. Saraswat, Appl. Phys. Lett. 82, 106 (2003).
10. See, e.g., H. Watanabe, Appl. Phys. Lett. 81, 4221 (2002); H. Takeuchi and T.-J King, ibid. 83, 788 (2003); P. Punchaipetch et al., J. Vac. Sci. Technol. 22, 395 (2004).
11. See, e.g., H. Watanabe, Appl. Phys. Lett. 81, 4221 (2002); H. Takeuchi and T.-J King, ibid. 83, 788 (2003); P. Punchaipetch et al., J. Vac. Sci. Technol. 22, 395 (2004).
12. See, e.g., H. Watanabe, Appl. Phys. Lett. 81, 4221 (2002); H. Takeuchi and T.-J King, ibid. 83, 788 (2003); P. Punchaipetch et al., J. Vac. Sci. Technol. 22, 395 (2004).
13. W. Xiang et al., J. Appl. Phys. 93, 533 (2003); Xu-bing Lu et al., ibid. 94, 1229 (2003).
14. W. Xiang et al., J. Appl. Phys. 93, 533 (2003); Xu-bing Lu et al., ibid. 94, 1229 (2003).
15. P. Giannozzi et al., Phys. Rev. B 43, 7231 (1991).
16. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
17. X. Zhao and D. Vanderbilt, Phys. Rev. B 65, 233106 (2002).
18. G.-M. Rignanese et al., Phys. Rev. Lett. 89, 117601 (2002).
19. M. V. Fischetti and S. E. Laux, Appl. Phys. Lett. 76, 2277 (2000); M. V. Fischetti, D. A. Neumayer, and E. A. Cartier, J. Appl. Phys. 90, 4587 (2001).
20. M. V. Fischetti and S. E. Laux, Appl. Phys. Lett. 76, 2277 (2000); M. V. Fischetti, D. A. Neumayer, and E. A. Cartier, J. Appl. Phys. 90, 4587 (2001).
21. D. M. Ceperley and B. I. Alder, Phys. Rev. Lett. 45, 566 (1980); J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
22. D. M. Ceperley and B. I. Alder, Phys. Rev. Lett. 45, 566 (1980); J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
23. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991); L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
24. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991); L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
25. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
26. Solid State Physics, edited by H. Ehrenreich, F. Seitz, and D. Turnbull (Academic Press, New York, 1970), Vol. 24.
27. N. J. Ramer and A. M. Rappe, Phys. Rev. B 62, R743 (2000); Fundamental Physics of Ferroelectrics, edited by R. E. Cohen, AIP Conf. Proc. No. 535 (AIP, Melville, 2000), pp. 95-101.
28. N. J. Ramer and A. M. Rappe, Phys. Rev. B 62, R743 (2000); Fundamental Physics of Ferroelectrics, edited by R. E. Cohen, AIP Conf. Proc. No. 535 (AIP, Melville, 2000), pp. 95-101.
29. L. Bellaiche and D. Vanderbilt, Phys. Rev. B 61, 7877 (2000).
30. Most calculations were made using the PWSCF code (S. Baroni et al., SISSA, Trieste, Italy), http://www.pwscf.org.
31. S. Geller and V. B. Bala, Acta Crystallogr. 9, 1019 (1956); S. Bueble et al., Surf. Sci. 400, 345 (1998).
32. S. Geller and V. B. Bala, Acta Crystallogr. 9, 1019 (1956); S. Bueble et al., Surf. Sci. 400, 345 (1998).
33. S. Geller and E. A. Wood, Acta Crystallogr. 9, 563 (1956).
34. R. N. G. Wyckoff, Crystal Structures (Interscience, New York, 1964), Vol. II.
35. A. S. Barker, Phys. Rev. 132, 1474 (1963).
36. G. A. Samara, J. Appl. Phys. 68, 4214 (1990).
37. B.-E. Park and H. Ishiwara, Appl. Phys. Lett. 79, 806 (2001).
38. S.-Y. Cho, I.-T.Kim, and K. S. Hong, J. Mater. Res. 14, 114 (1999).
39. P. Calvani et al., Physica (Amsterdam) 181C, 289 (1991).
40. Z. M. Zhang et al., J. Opt. Soc. Am. B 11, 2252 (1994).
41. 3 (which is unstable in the orthorhombic modification) in the YAP unit cell reproduced those in the LAP unit cell.
42. See, e.g., N. Marzari, S. de Gironcoli, and S. Baroni, Phys. Rev. Lett. 72, 4001 (1994); L. Bellaiche, A. Garcia, and D. Vanderbilt, ibid. 84, 5427 (2000); H. Grinberg, V. R. Cooper, and A. M. Rappe, Nature (London) 419, 909 (2002).
43. See, e.g., N. Marzari, S. de Gironcoli, and S. Baroni, Phys. Rev. Lett. 72, 4001 (1994); L. Bellaiche, A. Garcia, and D. Vanderbilt, ibid. 84, 5427 (2000); H. Grinberg, V. R. Cooper, and A. M. Rappe, Nature (London) 419, 909 (2002).
44. See, e.g., N. Marzari, S. de Gironcoli, and S. Baroni, Phys. Rev. Lett. 72, 4001 (1994); L. Bellaiche, A. Garcia, and D. Vanderbilt, ibid. 84, 5427 (2000); H. Grinberg, V. R. Cooper, and A. M. Rappe, Nature (London) 419, 909 (2002).
45. P. W. Peacock and J. Robertson, J. Appl. Phys. 92, 4712 (2002); L. F. Edge et al., Appl. Phys. Lett. 84, 726 (2004).
46. P. W. Peacock and J. Robertson, J. Appl. Phys. 92, 4712 (2002); L. F. Edge et al., Appl. Phys. Lett. 84, 726 (2004).
47. B. W. Busch et al., Appl. Phys. Lett. 79, 2447 (2001); M. Copel et al., ibid. 81, 4227 (2002).
48. B. W. Busch et al., Appl. Phys. Lett. 79, 2447 (2001); M. Copel et al., ibid. 81, 4227 (2002).