Density functional theory study of La2Ce2O 7: Disordered fluorite versus pyrochlore structure

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 5, 2011, Pages

  Vanpoucke, D E P ^a   Bultinck, P ^a   Cottenier, S ^a   Van Speybroeck, V ^a   Van Driessche, I ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80052389550     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.054110     Document Type: Article

References (53)

1. E. Zintl and U. Croatto, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 10.1002/zaac.19392420109 242, 79 (1939).
2. F. Deganello and A. Martorana, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.2001.9442 163, 527 (2002).
3. F. Deganello, A. Longo, and A. Martorana, J. Solid State Chem. JSSCBI 0022-4596 10.1016/S0022-4596(03)00284-6 175, 289 (2003).
4. M. Reddy, Benjaram, L. Katta, and G. Thrimurthulu, Chem. Mater. CMATEX 0897-4756 10.1021/cm903282w 22, 467 (2010).
5. S. Liang, E. Broitman, Y. Wang, A. Cao, and G. Veser, J. Mater. Sci. JMTSAS 0022-2461 10.1007/s10853-010-5168-y 46, 2928 (2011).
6. H. L. Tuller and A. S. Nowick, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.2134190 122, 255 (1975).
7. T. Kudo and H. Obayashi, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.2134143 122, 142 (1975).
8. J. S. Bae, W. K. Choo, and C. H. Lee, J. Eur. Ceram. Soc. JECSER 0955-2219 10.1016/S0955-2219(03)00499-0 24, 1291 (2004). (Pubitemid 38143729)
9. X. Cao, R. Vassen, W. Fischer, F. Tietz, W. Jungen, and D. Stover, Adv. Mater. ADVMEW 0935-9648 10.1002/adma.200304132 15, 1438 (2003).
10. W. Ma, S. Gong, H. Xu, and X. Cao, Scr. Mater. SCMAF7 1359-6462 10.1016/j.scriptamat.2005.12.043 54, 1505 (2006). (Pubitemid 43234325)
11. X. Q. Cao, R. Vassen, and D. Stoever, J. Eur. Ceram. Soc. JECSER 0955-2219 10.1016/S0955-2219(03)00129-8 24, 1 (2004). (Pubitemid 37160081)
12. I. Van Driessche, G. Penneman, E. Bruneel, and S. Hoste, Pure Appl. Chem. PACHAS 0033-4545 10.1351/pac200274112101 74, 2101 (2002).
13. I. Van Driessche, G. Penneman, J. S. Abell, E. Bruneel, and S. Hoste, Thermec' 2003, Parts 1-5, 426-4, 3517 (2003).
14. I. Van Driessche, G. Penneman, C. De Meyer, I. Stambolova, E. Bruneel, and S. Hoste, in Euro Ceramics VII, Parts 1-3, Key Engineering Materials, Vol. 206-2 (Trans. Tech. Publications Ltd., Switzerland, 2002), pp. 479-482.
15. F. Brisse and O. Knop, Can. J. Chem. CJCHAG 0008-4042 10.1139/v67-101 45, 609 (1967).
16. L. Minervini, R. W. Grimes, and K. E. Sickafus, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916.2000.tb01484.x 83, 1873 (2000).
17. H. Yamamura, H. Nishino, K. Kakinuma, and K. Nomura, J. Ceram. Soc. Jpn. JCSJEW 0914-5400 10.2109/jcersj.111.902 111, 902 (2003).
18. H. Yamamura, H. Nishino, and K. Kakinuma, J. Ceram. Soc. Jpn. JCSJEW 0914-5400 10.2109/jcersj.112.553 112, 553 (2004).
19. D. Chambonnet, D. Keller, and C. Belouet, Physica C PHYCE6 0921-4534 10.1016/S0921-4534(98)00203-2 302, 198 (1998).
20. K. M. Ryan, J. P. McGrath, R. A. Farrell, W. M. O'Neill, C. J. Barnes, and M. A. Morris, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/2/107 15, L49 (2003).
21. W. M. O'Neill and M. A. Morris, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00343-7 305, 389 (1999).
22. G. Bergerhoff and I. D. Brown, in Crystallographic Databases, edited by, F. H. Allen, G. Bergerhoff, and, R. Sievers, (International Union of Crystallography, Chester, 1987), Vol. 77.
23. A. Belsky, M. Hellenbrandt, V. L. Karen, and Luksch, Acta Crystallogr., Sect. B: Struc. Sci. ASBSDK 0108-7681 10.1107/S0108768102006948 58, 364 (2002). (Pubitemid 135702672)
24. F. W. Bezerra Lopes, C. P. de Souza, A. M. Vieira de Morais, J.-P. Dallas, and J.-R. Gavarri, Hydrometallurgy HYDRDA 0304-386X 10.1016/j.hydromet. 2009.02.007 97, 167 (2009).
25. C. Jiang, C. R. Stanek, K. E. Sickafus, and B. P. Uberuaga, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.104203 79, 104203 (2009).
26. N. J. Ramer and A. M. Rappe, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.R743 62, R743 (2000).
27. D. Lerch, O. Wieckhorst, G. L. W. Hart, R. W. Forcade, and S. Mueller, Modell. Simul. Mater. Sci. Eng. MSMEEU 0965-0393 10.1088/0965-0393/17/5/055003 17 (2009).
28. J. Sanchez, F. Ducastelle, and D. Gratias, Physica A PHYADX 0378-4371 10.1016/0378-4371(84)90096-7 128, 334 (1984).
29. A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.65.353 65, 353 (1990).
30. S.-H. Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.42.9622 42, 9622 (1990).
31. A. V. Ruban, S. I. Simak, S. Shallcross, and H. L. Skriver, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.67.214302 67, 214302 (2003).
32. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
33. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
34. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
35. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
36. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
37. A. Svane, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.53.4275 53, 4275 (1996).
38. N. V. Skorodumova, R. Ahuja, S. I. Simak, I. A. Abrikosov, B. Johansson, and B. I. Lundqvist, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.64.115108 64, 115108 (2001).
39. 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). (Pubitemid 40151919)
40. S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.041102 71, 041102 (2005). (Pubitemid 40418036)
41. D. A. Andersson, S. I. Simak, B. Johansson, I. A. Abrikosov, and N. V. Skorodumova, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.035109 75, 035109 (2007).
42. C. Loschen, J. Carrasco, K. M. Neyman, and F. Illas, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.035115 75, 035115 (2007).
43. J. L. F. Da Silva, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76. 193108 76, 193108 (2007).
44. C. W. M. Castleton, J. Kullgren, and K. Hermansson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2800015 127, 244704 (2007).
45. I. Yeriskin and M. Nolan, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/13/135004 22, 135004 (2010).
46. 0 system [cf. Fig. ] has exactly one neighboring O vacancy.
47. J.-P. Crocombette and A. Chartier, Nucl. Instrum. Methods Phys. Res. B NIMBEU 0168-583X 10.1016/j.nimb.2006.11.019 255, 158 (2007). (Pubitemid 46241566)
48. R. D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739476001551 32, 751 (1976).
49. J. D. Van Horn, Electronic Table of Shannon Ionic Radii (2001), [http://v.web.umkc.edu/vanhornj/shannonradii.htm].
50. V. Bellière, G. Joorst, O. Stephan, F. M. F. de Groot, and B. M. Weckhuysen, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp060882 110, 9984 (2006).
51. B. C. Morris, W. R. Flavell, W. C. Mackrodt, and M. A. Morris, J. Mater. Chem. JMACEP 0959-9428 10.1039/jm9930301007 3, 1007 (1993).
52. V. Narayanan, D. E. P. Vanpoucke, P. Lommens, E. Bruneel, K. De Buysser, and I. Van Driessche (unpublished).
53. H. Yamamura, H. Nishino, K. Kakinuma, and K. Nomura, Solid State Ionics SSIOD3 0167-2738 10.1016/j.ssi.2006.12.013 178, 233 (2007). (Pubitemid 46496975)