Electronic structure of NiO Ag (100) thin films from DFT+U and hybrid functional DFT approaches

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 16, 2006, Pages

  Cinquini, Fabrizio ^a   Giordano, Livia ^a   Pacchioni, Gianfranco ^a   Ferrari, Anna Maria ^b   Pisani, Cesare ^b   Roetti, Carla ^b  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33749446852     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.165403     Document Type: Article

References (53)

1. Y. Motoyama, H. Matsuzaki, and H. Murakami, IEEE Trans. Electron Devices IETDAI 0018-9383 10.1109/16.936562 48, 1568 (2001).
2. L. F. Weber, in: Flat-panel Displays and CRTs, edited by, L. E. Tannas, (Van Nostrand Reinhold, Now York, 1985), Chap..
3. Y. T. Matulevich, T. J. Vink, and P. A. Zeijlmans van Emmichoven, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.167601 89, 167601 (2002).
4. S. S. P. Parkin, C. Kaiser, A. Panchula, P. M. Rice, B. Hughes, M. Amant, and S.-H. Yun, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1256 3, 862 (2004).
5. S. Schintke and W.-D. Schneider, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/16/4/R02 16, R49 (2004).
6. S. A. Chambers, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/S0167-5729(00) 00005-4 39, 105 (2000).
7. G. Kresse, M. Schmid, E. Napetschnig, M. Shishkin, L. Köhler, and P. Varga, Science SCIEAS 0036-8075 10.1126/science.1107783 308, 1440 (2005).
8. S. Agnoli, M. Sambi, G. Granozzi, J. Schoiswohl, S. Surnev, F. P. Netzer, M. Ferrero, A. M. Ferrari, and C. Pisani, J. Phys. Chem. B JPCBFK 1089-5647 109, 17197-17204 (2005).
9. S. Schintke, S. Messerli, M. Pivetta, F. Patthey, L. Libioulle, M. Stengel, A. De Vita, and W.-.D. Schneider, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.276801 87, 276801 (2001).
10. G. Pacchioni, L. Giordano, and M. Baistrocchi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.226104 94, 226104 (2005).
11. J. Goniakowski and C. Noguera, Interface Sci. INSCE9 0927-7056 10.1023/B:INTS.0000012298.34540.50 12, 93 (2004).
12. M. Sgroi, C. Pisani, and M. Busso, Thin Solid Films THSFAP 0040-6090 10.1016/S0040-6090(01)01450-X 400, 64 (2001).
13. L. Giordano, F. Cinquini, and G. Pacchioni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.045414 73, 045414 (2006).
14. S. Altieri, M. Finazzi, H. H. Hsieh, H. J. Lin, C. T. Chen, T. Hibma, S. Valeri, and G. A. Sawatzky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.137201 91, 137201 (2003).
15. L. Giordano, J. Goniakowski, G. Pacchioni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.045410 67, 045410 (2003).
16. L. Giordano and G. Pacchioni, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b604288k 8, 3335 (2006).
17. L. Giordano, D. Ricci, G. Pacchioni, and P. Ugliengo, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.03.060 584, 225 (2005).
18. S. Casassa, A. M. Ferrari, M. Busso, and C. Pisani, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp026450q 106, 12978 (2002).
19. C. Lamberti, E. Groppo, C. Prestipino, S. Casassa, A. M. Ferrari, C. Pisani, C. Giovanardi, P. Luches, S. Valeri, and F. Boscherini, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.046101 91, 046101 (2003).
20. S. Altieri, L. H. Tjeng, and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.16948 61, 16948 (2000).
21. M. Portalupi, L. Duó, G. Isella, R. Bertacco, M. Marcon, and F. Ciccacci, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.165402 64, 165402 (2001).
22. F. Müller, R. De Masi, P. Steiner, D. Reinicke, M. Stadtfeld, and S. Hüfner, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(00)00464-7 459, 161 (2000).
23. E. Groppo, G. Prestipino, C. Lamberti, P. Luches, C. Giovanardi, and F. Boscherini, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp027788n 107, 4597 (2003).
24. J. Wollschläger, D. Erdös, H. Goldbach, R. Höpken, and K. M. Schröder, Thin Solid Films THSFAP 0040-6090 10.1016/S0040-6090(01)01482- 1 400, 1 (2001).
25. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, R558 (1993).
26. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
27. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, P. D'Arco, and M. Llunell, CRYSTAL03 User's Manual (Università di Torino, Torino, 2003).
28. I. P. R. Moreira, F. Illas, and R. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.155102 65, 155102 (2002).
29. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991).
30. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.R5467 52, R5467 (1995).
31. S. L. Dudarev, G. A. Botton, S. Y Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.1505 57, 1505 (1998).
32. 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).
33. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
34. O. Bengone, M. Alouani, P. E. Blöchl, and J. Hugel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.16392 62, 16392 (2000).
35. A. M. Ferrari and C. Pisani, J. Phys. Chem. JPCHAX 0022-3654 110, 7909 (2006).
36. A. M. Ferrari, M. Ferrero, and C. Pisani, J. Phys. Chem. JPCHAX 0022-3654 110, 7918 (2006).
37. P. J. Hay and W. R. Wadt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448799 82, 270 (1985).
38. www.chimifm.unito.it/teorica/crystal/Basis_Sets
39. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
40. J. P. Perdew, Electronic structure of solids (Akademie Verlag, Berlin, 1991).
41. K. Doll, R. Dovesi, and R. Orlando, Theor. Chem. Acc. TCACFW 1432-881X 112, 394 (2004).
42. S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977000101561 19, 553 (1970).
43. B. E. F. Fender and A. I. Jacobson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668855 48, 990 (1968).
44. A. K. Cheetham and D. A. O. Hope, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.27.6964 27, 6964 (1983).
45. G. A. Sawatzky and J. W. Allen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.53.2339 53, 2339 (1984).
46. A. Fujimori and F. Minami, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.957 30, 957 (1984).
47. A. Rohrbach, J. Hafner, and G. Kresse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075413 69, 075413 (2004).
48. F. Corà, M. Alfredsson, G. Mallia, D. S. Middlemiss, W. C. Mackrodt, R. Dovesi, and R. Orlando, Struct. Bonding (Berlin) STBGAG 0081-5993 113, 171 (2004).
49. A. M. Ferrari, Surf. Sci. SUSCAS 0039-6028 584, 269 (2005).
50. C. Giovanardi, A. Di Bona, T. S. Moia, S. Valeri, C. Pisani, M. Sgroi, and M. Busso, Surf. Sci. Lett. SUSCAS 0167-2584 10.1016/S0039-6028(02)01319-5 505, L209 (2002).
51. A. Michaelides, P. Hu, M.-H. Lee, A. Alavi, and D. A. King, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.246103 90, 246103 (2003).
52. T. Bredow and A. R. Gerson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.5194 61, 5194 (2000).
53. P. A. Cox, Transition Metal Oxides: An introduction to their Electronic Structure and Properties Vol. 27 (Clarendon Press, Oxford, 1995).