Band alignment at metal/ferroelectric interfaces: Insights and artifacts from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 23, 2011, Pages

  Stengel, Massimiliano ^a   Aguado Puente, Pablo ^b   Spaldin, Nicola A ^c   Junquera, Javier ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF CANTABRIA   (Spain)

^c ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961194023     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.235112     Document Type: Article

References (74)

1. J. F. Scott and C. A. P. de Araujo, Science SCIEAS 0036-8075 10.1126/science.246.4936.1400 246, 1400 (1989).
2. O. Auciello, J. F. Scott, and R. Ramesh, Phys. Today 0031-9228 10.1063/1.882324 51, 22 (1998).
3. J. F. Scott, Ferroelectric Memories (Springer, Berlin, 2000).
4. M. Dawber, K. M. Rabe, and J. F. Scott, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.77.1083 77, 1083 (2005). (Pubitemid 43038903)
5. J. F. Scott, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/17/R02 18, R361 (2006).
6. J. F. Scott, Science SCIEAS 0036-8075 10.1126/science.1129564 315, 954 (2007).
7. M. Fiebig, J. Phys. D JPAPBE 0022-3727 10.1088/0022-3727/38/8/R01 38, R123 (2005). (Pubitemid 41244606)
8. W. Eerenstein, N. D. Mathur, and J. F. Scott, Nature (London) NATUAS 0028-0836 10.1038/nature05023 442, 759 (2006). (Pubitemid 44261898)
9. C. H. Ahn, J. Mannhart, and J.-M. Triscone, Nature (London) NATUAS 0028-0836 10.1038/nature01878 424, 1015 (2003). (Pubitemid 37069244)
10. E. Y. Tsymbal and H. Kohlstedt, Science SCIEAS 0036-8075 10.1126/science.1126230 313, 181 (2006). (Pubitemid 44066239)
11. P. Maksymovych, S. Jesse, P. Yu, R. Ramesh, A. Baddorf, and S.V. Kalinin, Science SCIEAS 0036-8075 10.1126/science.1171200 324, 1421 (2009).
12. V. García, S. Fusil, K. Bouzehouane, S. Enouz-Vedrenne, N. Mathur, A. Barthélémy, and M. Bibes, Nature (London) NATUAS 0028-0836 10.1038/nature08128 460, 81 (2009).
13. V. García, Science SCIEAS 0036-8075 10.1126/science.1184028 327, 1106 (2010).
14. P. Ghosez and J. Junquera, in Handbook of Theoretical and Computational Nanotechnology, edited by, M. Rieth, and, W. Schommers, (American Scientific Publisher, Stevenson Ranch, CA, 2006).
15. J. Junquera and P. Ghosez, J. Comput. Theor. Nanosci. SCIEAS 1546-1955 10.1166/jctn.2008.1101 5, 2071 (2008).
16. I. Souza, J. Íñiguez, and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.117602 89, 117602 (2002).
17. P. Umari and A. Pasquarello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.157602 89, 157602 (2002).
18. I. Souza, J. Íñiguez, and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.085106 69, 085106 (2004).
19. M. Stengel and N. A. Spaldin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.205121 75, 205121 (2007).
20. M. Stengel, D. Vanderbilt, and N. A. Spaldin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.224110 80, 224110 (2009).
21. J. P. Perdew and M. Levy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884 51, 1884 (1983).
22. L. J. Sham and M. Schlüter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888 51, 1888 (1983).
23. M. Stengel and N. A. Spaldin, Nature (London) NATUAS 0028-0836 10.1038/nature05148 443, 679 (2006). (Pubitemid 44564708)
24. J. Junquera and P. Ghosez, Nature (London) NATUAS 0028-0836 10.1038/nature01501 422, 506 (2003). (Pubitemid 36433642)
25. M. Y. Zhuravlev, R. F. Sabirianov, S. S. Jaswal, and E. Y. Tsymbal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.246802 94, 246802 (2005). (Pubitemid 41636494)
26. V. Heine, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.138.A1689 138, A1689 (1965).
27. S. Okamoto and A. J. Millis, Nature (London) NATUAS 0028-0836 10.1038/nature02450 428, 630 (2004). (Pubitemid 38524800)
28. A. Baldereschi, S. Baroni, and R. Resta, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.734 61, 734 (1988).
29. L. Colombo, R. Resta, and S. Baroni, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.44.5572 44, 5572 (1991).
30. J. Junquera, M. H. Cohen, and K. M. Rabe, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/21/213203 19, 213203 (2007). (Pubitemid 46774914)
31. A. Franciosi and C. G. Van de Walle, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/0167-5729(95)00008-9 25, 1 (1996).
32. M. Stengel, N. A. Spaldin, and D. Vanderbilt, Nat. Phys. SSREDI 1745-2473 10.1038/nphys1185 5, 304 (2009).
33. M. Stengel, D. Vanderbilt, and N. A. Spaldin, Nat. Mater. 1476-1122 10.1038/nmat2429 8, 392 (2009).
34. M. Stengel, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.106.136803 106, 136803 (2011)
35. M. Peressi, N. Binggeli, and A. Baldereschi, J. Phys. D JPAPBE 0022-3727 10.1088/0022-3727/31/11/002 31, 1273 (1998).
36. K. T. Delaney, N. A. Spaldin, and C. G. Van de Walle, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.165312 81, 165312 (2010).
37. J. Bardeen and W. Shockley, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.80.72 80, 72 (1950).
38. C. J. Fall, N. Binggeli, and A. Baldereschi, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/13/006 11, 2689 (1999).
39. A. Grigoriev, R. Sichel, H. N. Lee, E. C. Landahl, B. Adams, E. M. Dufresne, and P. G. Evans, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.027604 100, 027604 (2008).
40. X. Wu, O. Diéguez, K. M. Rabe, and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.107602 97, 107602 (2006). (Pubitemid 44373670)
41. E. D. Murray and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.100102 79, 100102 (2009).
42. N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.12847 56, 12847 (1997).
43. J. B. Neaton and K. M. Rabe, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1559651 82, 1586 (2003).
44. M. Stengel and D. Vanderbilt, Phys. Rev. B APPLAB 1098-0121 10.1103/PhysRevB.80.241103 80, 241103 (2009).
45. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002). (Pubitemid 34288362)
46. M. Payne, M. Teter, D. Allan, T. Arias, and J. Joannopoulos, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.64.1045 64, 1045 (1992).
47. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
48. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
49. J. Moreno and J. M. Soler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13891 45, 13891 (1992).
50. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.48.1425 48, 1425 (1982).
51. N. Troullier and J. L. Martins, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
52. J. Junquera, M. Zimmer, P. Ordejón, and P. Ghosez, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.67.155327 67, 155327 (2003).
53. C. H. Peng, J. F. Chang, and S. Desu, MRS Symp. Proc. 243, 12 (1992).
54. C.-G. Duan, R. F. Sabirianov, W.-N. Mei, S. S. Jaswal, and E. Y. Tsymbal, Nano Lett. NALEFD 1530-6984 10.1021/nl052452l 6, 483 (2006).
55. J. P. Velev, C.-G. Duan, K. D. Belashchenko, S. S. Jaswal, and E. Y. Tsymbal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.137201 98, 137201 (2007). (Pubitemid 46496419)
56. Y. Wang, M. K. Niranjan, K. Janicka, J. P. Velev, M. Y. Zhuravlev, S. S. Jaswal, and E. Y. Tsymbal, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82. 094114 82, 094114 (2010).
57. J. D. Burton and E. Y. Tsymbal, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.161407 82, 161407 (2010).
58. R. Resta and D. Vanderbilt, in Physics of Ferroelectrics: A Modern Perspective, edited by, K. M. Rabe, C. H. Ahn, and, J.-M. Triscone, (Springer, Berlin, 2007).
59. N. Sai, A. M. Kolpak, and A. M. Rappe, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.020101 72, 020101 (R) (2005). (Pubitemid 41506801)
60. Y. Umeno, B. Meyer, C. Elsässer, and P. Gumbsch, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.060101 74, 060101 (R) (2006). (Pubitemid 44274311)
61. W. A. Al-Saidi and A. M. Rappe, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.155304 82, 155304 (2010).
62. Y. Umeno, J. M. Albina, B. Meyer, and C. Elsässer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.205122 80, 205122 (2009).
63. J. M. Rondinelli, M. Stengel, and N. A. Spaldin, Nat. Nanotechnol. PRLTAO 1748-3387 10.1038/nnano.2007.412 3, 46 (2008).
64. K. Yamauchi, B. Sanyal, and S. Picozzi, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2767776 91, 062506 (2007). (Pubitemid 47247142)
65. M. Fechner, I. V. Maznichenko, S. Ostanin, A. Ernst, J. Henk, P. Bruno, and I. Mertig, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.212406 78, 212406 (2008).
66. M. Fechner, I. V. Maznichenko, S. Ostanin, A. Ernst, J. Henk, and I. Mertig, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200945417 247, 1600 (2010).
67. C.-G. Duan, S. S. Jaswal, and E. Y. Tsymbal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.047201 97, 047201 (2006). (Pubitemid 44118059)
68. M. Mrovec, J.-M. Albina, B. Meyer, and C. Elsässer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.245121 79, 245121 (2009).
69. A. Ohtomo and H. Y. Hwang, Nature (London) NATUAS 0028-0836 10.1038/nature02308 427, 423 (2004). (Pubitemid 38168490)
70. K. Janicka, J. P. Velev, and E. Y. Tsymbal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.106803 102, 106803 (2009).
71. O. Copie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102. 216804 102, 216804 (2009).
72. D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, and P. Ghosez, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.165107 77, 165107 (2008).
73. R. Wahl, D. Vogtenhuber, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.104116 78, 104116 (2008).
74. P. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.6224 58, 6224 (1998).