LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

Materials Chemistry and Physics

Volumn 137, Issue 3, 2013, Pages 1012-1020

  Fuente, Silvia A ^a   Belelli, Patricia G ^a   Castellani, Norberto J ^a   Avena, Marcelo ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

Author keywords

Ab initio calculations; Electronic structure; Magnetic structures; Oxides

Indexed keywords

AB INITIO CALCULATIONS; ADDITION OF AL; ANTIFERROMAGNETICS; ATOMIC CHARGE; CELL PARAMETER; ELECTRONIC AND STRUCTURAL PROPERTIES; FE ATOMS; FE-IONS; ISOMORPHOUS SUBSTITUTIONS; LDA + U; OXYGEN ATOM; PERIODIC MODELS; SPIN PROJECTIONS; SPIN-POLARIZED; SPIN-UP;

ANTIFERROMAGNETISM; ATOMS; ELECTRONIC STRUCTURE; IONS; IRON COMPOUNDS; MAGNETIC MOMENTS; MAGNETIC STRUCTURE; OXIDES;

ALUMINUM;

EID: 84871279157     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2012.11.017     Document Type: Article

References (82)

1. T. Hahn International Tables of Crystallography 1996 Kluwer Academic Publishers Norwell, MA
2. J.B. Forsyth, I.G. Hedleys, and C.E. Johnson J. Phys. C (Proc. Phys. Soc.) 1 1968 179
3. R. Morris, G. Klingelhofer, B. Bernhardt, C. Schroder, D. Rodionov, P. de Souza Jr., A. Yen, R. Gellert, E. Evlanov, J. Foh, E. Kankeleit, P. Gutlich, D. Ming, F. Renz, T. Wdowiak, S. Squyres, and R. Arvidson Science 305 2004 833
4. U. Schwertmann, P. Cambier, and E. Murad Clays Clay. Miner. 33 1985 369
5. T. Nagai, H. Kagi, and T. Yamanaka Am. Miner. 88 2003 1423
6. A.E. Gleason, R. Jeanloz, and M. Kunz Am. Miner. 93 2008 1882
7. S. Sepulveda-Guzman, O. Perez-Camacho, and O. Rodriguez-Fernandez J. Magn. Magn. Mat. 294 2005 47
8. D.G. Schulze, and U. Schwertmann Clay. Miner. 19 1984 521
9. E. Wolska Adv. Soil Ecol. 30 1997 271
10. M. Álvarez, E.H. Rueda, and E.E. Sileo Geoderma 140 2007 8
11. D.G. Schulze and reference therein Clays Clay. Miner. 32 1984 36
12. J. Majzlan, and A. Navrotsky Eur. J. Miner. 15 2003 495
13. A.J. Blanch, J.S. Quinton, C.E. Lenehan, and A. Pring Miner. Mag. 72 2008 1043
14. H.D. Ruan, and R.J. Gilkes Clays Clay. Miner. 2 1995 196
15. U. Schwertmann, and H. Stanjek Clays Clay. Miner. 3 1998 317
16. J. Fleisch, R. Grimm, J. Grtibler, and P. Giitlich J. Physique 4l Cl 1980 169
17. M. Mohapatra, K. Rout, and S. Anand J. Hazard. Mat. 171 2009 417
18. S. Liao, J. Wang, D. Zhu, L. Ren, J. Lu, M. Geng, and A. Langdon Appl. Clay. Sci. 38 2007 43
19. E. Bazilevskaya, D.D. Archibald, M. Aryanpour, J.D. Kubicki, and C. Enid Martínez Geochim. Cosmochim. Acta 2011 10.1016/j.gca.2011.05.041
20. B. Winkler, M. Hytha, C. Pickard, V. Milman, M. Warren, and M. Segall Eur. J. Miner. 13 2001 343
21. A.C.Q. Ladeira, V.S.T. Ciminelli, H.A. Duarte, M.C.M. Alves, and A.Y. Ramos Geochim. Cosmochim. Acta 65 2001 1211
22. T.H. Yoon, S.B. Johnson, C.B. Musgrave, and G.E. Brown Jr. Geochim. Cosmochim. Acta 68 2004 4505
23. G. Rollmann, A. Rohrbach, P. Entel, and J. Hafner Phys. Rev. B 69 2004 165107
24. S. Yin, and D.E. Ellis Surf. Sci. 603 2009 736
25. K.W. Paul, J.D. Kubicki, and D.L. Sparks Eur. J. Soil Sci. 58 2007 978
26. D.M. Sherman, and S.R. Randall Geochim. Cosmochim. Acta 67 2003 4223
27. N.H. de Leeuw, and T.G. Cooper Geochim. Cosmochim. Acta 71 2007 1655
28. A.J.A. Aquino, D. Tunega, G. Haberhauer, M.H. Gerzabek, and H. Lischka Geochim. Cosmochim. Acta 72 2008 3587
29. R. Rahnemaie, T. Hiemstra, and W.H. van Riemsdijk J. Colloid Interface Sci. 315 2007 415
30. A.J.A. Aquino, D. Tunega, G. Haberhauer, M.H. Gerzabek, and H. Lischka J. Phys. Chem. C 111 2007 877
31. K.D. Kwon, and J.D. Kubicki Langmuir 20 2004 9249
32. B. Russell, M. Payne, and L.C. Ciacchi Phys. Rev. B 79 2009 165101
33. H. Guo, and A.S. Barnard Phys. Rev. B 83 2011 094112
34. N. Hamdad, and B. Bouhafs Physica B 405 2010 4595
35. N. Hamdad Physica B 406 2011 1194
36. Ch. Loschen, J. Carrasco, K.M. Neyman, and F. Illas Phys. Rev. B 75 2007 035115
37. M. Cococcioni, and S. de Gironcoli Phys. Rev. B 71 2005 035105
38. H.J. Kulik, M. Cococcioni, D.A. Scherlis, and N. Marzari Phys. Rev. Lett. 97 2006 103001
39. G. Mattioli, F. Filippone, P. Alippi, and A. Amore Bonapasta Phys. Rev. B 78 2008 241201
40. S. Lisenkov, I.A. Kornev, and L. Bellaiche Phys. Rev. B 79 2009 012101
41. B.J. Morgan, and G.W. Watson J. Phys. Chem. C 113 2009 7322
42. H. Hsu, K. Umemoto, M. Cococcioni, and R. Wentzcovitch Phys. Rev. B 79 2009 125124
43. Y. Jiang, J.B. Adams, and M. van Schilfgaarde J. Chem. Phys. 123 2005 064701
44. M. Nolan, S. Grigoleit, D.C. Sayle, S.C. Parker, and G.W. Watson Surf. Sci. 576 2005 217
45. A. Rohrbach, J. Hafner, and G. Kresse J. Phys. Condens. Matter 15 2003 979
46. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
47. G. Kresse, and J. Hafner Phys. Rev. B 48 1993 13115
48. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
49. P. Blöchl Phys. Rev. B 50 1994 17953
50. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
51. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Phys. Rev. B 57 1998 1505
52. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
53. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 48 1993 4978
54. B. Meredig, A. Thompson, H.A. Hansen, and C. Wolverton Phys. Rev. B 82 2010 195128
55. A.I. Liechtenstein, V.I. Anisimov, and J. Zaanen Phys. Rev. B 52 1995 R5467
56. A. Szytula, A. Burewicz, Z. Dimitrijewic, S. Krasnicki, H. Rzany, J. Todorovic, A. Wanic, and W. Wolski Phys. Status Sol. 26 1968 429
57. G.A. Waychunas, C.C. Fuller, B.A. Rea, and J.A. Davis Geochim. Cosmochim. Acta 60 1996 1765
58. J.D. Kubicki, K.W. Paul, and D.L. Sparks Geochem. Trans. 9 2008 4
59. J.K. Leland, and A.J. Bard J. Phys. Chem. 91 1987 5076
60. D.M. Sherman Geochim. Cosmochim. Acta 69 2005 3249
61. S. Bocquet, and S.J. Kennedy J. Magn. Magn. Mat. 109 1992 260
62. R.F.W. Bader Atoms in Molecules: A Quantum Theory 1990 Oxford Science Oxford, UK
63. G. Henkelman, A. Arnaldsson, and H. Jónsson Comput. Mater. Sci. 36 2006 254
64. E. Sanville, S.D. Kenny, R. Smith, and G. Henkelman J. Comput. Chem. 28 2007 899
65. C. Janot, and G. Gubert Bulletin de la Société française de Minéralogie et Cristallographie 93 1970 213
66. E. Murad, and L.H. Bowen Am. Miner. 72 1987 194
67. R.J. Pollard, Q.A. Pankhurst, and P. Zientek Phys. Chem. Miner. 18 1991 259
68. R. Thiel Anorg. Allg. Chem. 326 1963 70
69. P.G. Fazey, B.H. O'Connor, and L.C. Hammond Clays Clay. Miner. 39 1991 248
70. Q. Liu, Y. Yu, J. Torrent, A.P. Roberts, Y. Pan, and R. Zhu J. Geophys. Res. 111 2006 B12S34
71. K. Jónás, and K. Solymár Acta Chim. Acad. Sci. Hung. 66 1970 383
72. J.L. Hazemann, J.F. Bèrar, and A. Manceau Mat. Sci. Forum 79-82 1991 821
73. Q. Williams, and L. Guenther Solid State Commun. 100 1996 105
74. L.C.A. Oliveira, T.C. Ramalho, E.F. Souza, M. Gonçalves, D.Q.L. Oliveira, M.C. Pereira, and J.D. Fabris Appl. Catal. B 83 2008 169
75. N. Zhang, P. Blowers, and J. Farrell Environ. Sci. Technol. 39 2005 4816
76. M. Zhang, G. He, and G. Pan J. Colloid Interface Sci. 338 2009 284
77. S.M. Kozlov, G.F. Cabeza, and K.M. Neyman Chem. Phys. Lett. 506 2011 92
78. P. Cambier Clay. Miner. 21 1986 201
79. G.C. Pimentel, and A.L. MacClellan The Hydrogen Bond 1960 Freeman and Co. San Francisco & London
80. S.A. Fysh, and P.M. Fredericks Clays Clay. Miner. 31 1983 377
81. W. Stiers, and U. Schwertmann Geochim. Cosmochim. Acta 49 1985 1909 20
82. J.R. Rustad, A.R. Felmy, and B.P. Hay Geochim. Cosmochim. Acta 60 1996 1563