First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 3, 2007, Pages

  Loschen, Christoph ^a   Carrasco, Javier ^a   Neyman, Konstantin M ^a,b   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33846396206     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.035115     Document Type: Article

References (55)

1. A. Trovarelli, Catal. Rev. - Sci. Eng. CRSEC9 0161-4940 38, 439 (1996).
2. M. Shelef and R. W. McCabe, Catal. Today CATTEA 0920-5861 10.1016/S0920-5861(00)00407-7 62, 35 (2000).
3. N. V. Skorodumova, R. Ahuja, S. I. Simak, I. A. Abrikosov, B. Johansson, and B. I. Lundqvist, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.115108 64, 115108 (2001).
4. S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.041102 71, 041102 (2005).
5. G. Kresse, P. Blaha, J. L. F. Da Silva, and M. V. Ganduglia-Pirovano, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.237101 72, 237101 (2005).
6. Y. Jiang, J. B. Adams, and M. van Schilfgaarde, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1949189 123, 064701 (2005).
7. P. J. Hay, R. L. Martin, J. Uddin, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2206184 125, 034712 (2006).
8. E. Voloshina and B. Paulus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2206187 124, 234711 (2006).
9. Z. Yang, T. K. Woo, M. Baudin, and K. Hermansson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1688316 120, 7741 (2004).
10. B. Herschend, M. Baudin, and K. Hermansson, Surf. Sci. SUSCAS 0039-6028 599, 173 (2005).
11. D. Tibiletti, A. Amieiro-Fonseca, R. Burch, Y. Chen, J. M. Fisher, A. Goguet, C. Hardacre, P. Hu, and D. Thompsett, J. Phys. Chem. B JPCBFK 1089-5647 109, 22553 (2005).
12. Z.-P. Liu, S. J. Jenkins, and D. A. King, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.196102 94, 196102 (2005).
13. M. Nolan, S. Grigoleit, D. C. Sayle, S. C. Parker, and G. W. Watson, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2004.12.016 576, 217 (2005).
14. Y. Jiang, J. B. Adams, M. van Schilfgaarde, R. Sharma, and P. A. Crozier, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2084324 87, 141917 (2005).
15. K. Terakura, T. Oguchi, A. R. Williams and J. Kübler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.4734 30, 4734 (1984).
16. Z.-X. Shen, R. S. List, D. S. Dessau, B. O. Wells, O. Jepsen, A. J. Arko, R. Barttlet, C. K. Shih, F. Parmigiani, J. C. Huang, and P. A. P. Lindberg, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.3604 44, 3604 (1991).
17. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00616-9 342, 397 (2001).
18. I. P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.155102 65, 155102 (2002).
19. L. Petit, A. Svane, Z. Szotek, and W. M. Temmerman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.205118 72, 205118 (2005).
20. L. Gerward, J. S. Olsen, L. Petit, G. Vaitheeswaran, V. Kanchana, and A. Svane, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2005.04.008 400, 56 (2005).
21. A. Svane, W. Temmerman, and Z. Szotek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.7888 59, 7888 (1999).
22. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991).
23. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyżyk, and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.16929 48, 16929 (1993).
24. I. V. Solovyev, P. H. Dederichs, and V. I. Anisimov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.16861 50, 16861 (1994).
25. 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).
26. M. Cococcioni and S. de Gironcoli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035105 71, 035105 (2005).
27. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
28. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993).
29. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
30. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
31. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
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. 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.48. 4978 48, 4978 (1993).
34. A. Rohrbach, J. Hafner, and G. Kresse, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/6/325 15, 979 (2003).
35. H. Pinto, M. H. Mintz, M. Melamud, and H. Shaked, Phys. Lett. PYLAAG 0375-9601 10.1016/0375-9601(82)90596-5 88A, 81 (1982).
36. S. J. Duclos, Y. K. Vohra, A. L. Ruoff, A. Jayaraman, and G. P. Espinosa, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.38.7755 38, 7755 (1988).
37. L. Gerward and J. S. Olsen, Powder Diffr. PODIE2 0885-7156 8, 127 (1993).
38. N. V. Skorodumova, M. Baudin, and K. Hermansson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075401 69, 075401 (2004).
39. F. Birch, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1710417 9, 279-288 (1938).
40. F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
41. D. D. Koelling, A. M. Boring, and J. H. Wood, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(83)90550-1 47, 227 (1983).
42. S. E. Hill and C. R. A. Catlow, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(93)90322-I 54, 411 (1993).
43. G. A. Landrum, R. Dronskowski, R. Niewa, and F. J. DiSalvo, Chem.-Eur. J. CEUJED 0947-6539 10.1002/(SICI)1521-3765(19990201)5:2<515::AID-CHEM515>3. 0.CO;2-Y 5, 515 (1999).
44. A. Nakajima, A. Yoshihara, and M. Ishigame, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.13297 50, 13297 (1994).
45. See http://cms.mpi.univie.ac.at/vasp/vasp/node196.html
46. E. Wuilloud, B. Delley, W.-D. Schneider, and Y. Baer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.53.202 53, 202 (1984).
47. I. P. R. Moreira and F. Illas, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.4129 55, 4129 (1997).
48. R. Caballol, O. Castell, F. Illas, J. P. Malrieu, and I. P. R. Moreira, J. Phys. Chem. JPCHAX 0022-3654 101, 7860 (1997).
49. R. L. Martin and F. Illas, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.1539 79, 1539 (1997).
50. F. Illas and R. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475636 108, 2519 (1998).
51. I. de P. R. Moreira and F. Illas, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b515732c 8, 1645 (2006).
52. I. P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.155102 65, 155102 (2002).
53. A. V. Prokoviev, A. I. Shelyk, and B. T. Melekh, J. Alloys Compd. JALCEU 0925-8388 10.1016/0925-8388(96)02293-1 242, 41 (1996).
54. D. R. Lide, CRC Handbook of Chemistry and Physics (CRC Press, Boca Raton, Boston, London, New York, Washington DC, 1999).
55. A. B. Shick, W. E. Pickett, and A. I. Liechtenstein, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(00)00394-7 114, 753 (2001).