An efficient computational method for use in structural studies of crystals with substitutional disorder

Journal of Physics Condensed Matter

Volumn 22, Issue 41, 2010, Pages

  Poloni, Roberta ^a   Íñiguez, Jorge ^a   García, Alberto ^a   Canadell, Enric ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

PEROVSKITE; TRANSITION METALS;

COMPUTATIONALLY EFFICIENT; FIGURES OF MERITS; FIRST PRINCIPLES; MINIMIZATION PROBLEMS; PEROVSKITE OXIDES; SEMI-EMPIRICAL METHODS; STRUCTURAL STUDIES; VIRTUAL CRYSTAL APPROXIMATION;

CRYSTAL ATOMIC STRUCTURE;

EID: 78249268306     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/41/415401     Document Type: Article

References (53)

1. Laks D B, Ferreira L G, Froyen S and Zunger A 1992 Phys. Rev. B 46 12587
2. Sanchez J M, Ducastelle F and Gratias D 1984 Physica A 128 334
3. Bellaiche L and Vanderbilt D 2000 Phys. Rev. B 61 7877-82
4. Ramer N J and Rappe A M 2000 Phys. Rev. B 62 R743-6
5. Ghosez P, Desquesnes D, Gonze X and Rabe K M 2000 Fundamental Physics of Ferroelectrics: Aspen Center for Physics Winter Workshop (Aspen, CO, 2000); AIP Conf. Proc. 535 102-10
6. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
7. Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
8. Freytag B 1994 J. Phys.: Condens. Matter 6 9875
9. Slavenburg P 1997 Phys. Rev. B 55 16110
10. Fang Z, Solovyev I and K T 2000 Phys. Rev. Lett. 84 3169
11. Bellaiche L, Garćia A and Vanderbilt D 2000 Phys. Rev. Lett. 84 5427
12. Iñiguez J, Vanderbilt D and Bellaiche L 2003 Phys. Rev. B 67 224107
13. Yu C J and Ememrich H 2007 J. Phys.: Condens. Matter 19 306203
14. Winkler B, Pickard C and Milman V 2002 Chem. Phys. Lett. 362 266-70
15. Soler J M, Artacho E, Gale J, Garćia A, Junquera J, Ordej́on P and Śanchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745
16. Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese M, Sindic L, Verstraete M, Zerach G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y and Allan D C 2002 Comput. Mater. Sci. 25 478 the ABINIT code is a common project of the Universite Catholique de Louvain, Corning Incorporated, and other contributors (http://www.abinit.org)
17. Junquera J, Paz O, Śanchez-Portal D and Artacho E 2001 Phys. Rev. B 64 235111
18. Anglada E, Soler J M, Junquera J and Artacho E 2002 Phys. Rev. B 66 205101
19. Wu Z and Cohen R E 2006 Phys. Rev. B 73 235116
20. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
21. Hitoki G, Takata T, Kondo J N, Hara M, Kobayashi H and Domen K 2002 Chem. Commun. 1698
22. Armytage D and Fender B E F 1974 Acta Crystallogr. B 30 809-12
23. Weishaupt M and Strahle J 1977 Z. Anorg. Allg. Chem. 429 261-9
24. Lumey M W and Dronskowski R 2003 Z. Anorg. Allg. Chem. 629 2173-9
25. Fuertes A 2006 Inorg. Chem. 45 9640
26. Fang C M, Orhan E, de Wijs G A, Hintzen H T, de Groot R A, Marchand R, Saillard J Y and de With G 2001 J. Mater. Chem. 11 1248-52
27. Bredow T, Lumey M W, Dronskowski R, Schilling H, Pickardt J and Lerch M 2006 Z. Anorg. Allg. Chem. 632 1157
28. Schilling H, Stork A, Irran E, Wolff H, Bredow T, Dronskowski R and Lerch M 2007 Angew. Chem. Int. Edn 46 2931
29. Clarke S J, Hardstone K A, Michie C W and RosseinskyM J 2002 Chem. Mater. 14 2664-9
30. Pors F, Bacher P, Marchand R, Laurent Y and Roult G 1988 Rev. Int. Hautes Temp. Refract. 24 239-46
31. G̈unther E, Hagenmayer R and JansenM 2000 Z. Anorg. Allg. Chem. 626 1519-25
32. Ebbinghaus S G, Weidenkaff A, Rachel A and Reller A 2004 Acta Crystallogr. C 60 i91-3
33. Wolff H and Dronskowski R 2007 J. Comput. Chem. 29 2260-7
34. Marchand R, Pors F, Laurent Y, Regreny O, Lostec J and Haussonne J M 1986 J. Phys. 47 C1-901
35. Gouin X, Marchand R, Laurent Y and Gervais F 1995 Solid State Commun. 93 857
36. Fang C M, Wijis G A, Orhan E, de With G, de Groot R A, Hintzen H T and Marchand R 2003 J. Phys. Chem. Solids 64 281
37. Tob́ias G, Beltŕan-Porter D, Lebedev O I, Tendeloo G V, Rodŕiguez-Carvajal J and Fuertes A 2004 Inorg. Chem. 43 8010-7
38. Schewe I, B̈ottcher P and von Schnering H G 1989 Z. Kristallogr. 188 287
39. Bradtm̈oller S and B̈ottcher P 1993 Z. Anorg. Allg. Chem. 619 1155-60
40. Nordell K J and Miller G J 1996 J. Alloys Compounds 241 51-62
41. Ragini S, Ranjan R, Mishra S K and Pandey D 2002 J. Appl. Phys. 92 3266
42. Cox D E, Noheda B and Shirane G 2005 Phys. Rev. B 71 134110
43. Rossetti G A Jr, Popov G, Zlotnikov E and Yao N 2006 Mater. Sci. Eng. 433 124-32
44. G̈abler F, Kirchner M, Schnelle W, Schmitt M, Rosner H and Niewa R 2005 Z. Anorg. Allg. Chem. 631 397
45. G̈abler F, Kirchner M, Schnelle W, Schwarz U, Schmitt M, Rosner H and Niewa R 2004 Z. Anorg. Allg. Chem. 630 2292
46. G̈abler F and Niewa R 2007 Inorg. Chem. 46 859-65
47. Bauer J and Bars O 1980 Acta Crystallogr. B36 1540-4
48. Burdett J K, Canadell E and Hughbanks T 1986 J. Am. Chem. Soc. 108 3971-6
49. Smith P K and Gilles P W 1967 J. Inorg. Nucl. Chem. 29 375-82
50. Albert B and Schmitt K 1999 Inorg. Chem. 38 6159-63
51. van Duijn J, Suzuki S and Attfield J P 2000 Angew. Chem. Int. Edn 39 365
52. Onimaru T, Onodera K, Ohoyama H, Yamauchi M, Ohashi Y and Yamaguchi Y 1999 J. Phys. Chem. Solids 60 1435
53. Rocquefelte X, Boulfelfel S E, Yahia M B, Bauer J, Saillard J Y and Halet J F 2005 Angew. Chem. Int. Edn 44 7542-5