How chemistry controls electron localization in 3d 1 perovskites: A Wannier-function study

New Journal of Physics

Volumn 7, Issue , 2005, Pages

  Pavarini, E ^a   Yamasaki, A ^b   Nuss, J ^b   Andersen, O K ^b  

^a UNIVERSITY OF PAVIA   (Italy)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENCY; MOTT TRANSITION; MUFFINTIN;

APPROXIMATION THEORY; ELECTRONS; GADOLINIUM COMPOUNDS; HAMILTONIANS; OXYGEN; TRANSITION METALS;

PEROVSKITE;

EID: 24344480915     PISSN: 13672630     EISSN: 13672630     Source Type: Journal    
DOI: 10.1088/1367-2630/7/1/188     Document Type: Article

References (92)

1. Goodenough John B 1955 Phys Rev 100 564
2. Goodenough John B 1963 Magnetism and the Chemical Bond (New York: Wiley)
3. Imada M, Fujimori A and Tokura Y 1998 Rev. Mod. Phys. 70 1039
4. Mochizuki M and Imada M 2004 New J. Phys. 6 154
5. Makino H, Inoue I H, Rozenberg M J, Hase I, Aiura Y and Onari S 1998 Phys. Rev. B 58 4384
6. Inoue I H, Hase I, Aiura Y, Fujimori A, Haruyama Y, Maruyama T and Nishihara Y 1995 Phys. Rev. Lett. 74 2539
7. Inoue I H, Goto O, Makino H, Hussey N E and Ishikawa M 1998 Phys. Rev. B 58 4372
8. Aiura Y, Iga F, Nishihara Y, Ohnuki H and Kato H 1993 Phys. Rev. B 47 6732
9. Okimoto Y, Katsufuji T, Okada Y, Arima T and Tokura Y 1995 Phys. Rev. B 51 9581
10. Katsufuji T, Tagouchi Y and Tokura Y 1997 Phys. Rev. B 56 10145
11. Loa I, Wang X, Syassen K, Lorenz T, Hanfland M, Roth H and Mathis Y-L, private communication
12. Loa I, Wang X, Syassen K, Roth H, Lorenz T, Hanfland M and Mathis Y-L 2005 Preprint cond-mat/0504383
13. Keimer B, Casa D, Ivanov A, Lynn J W, Zimmermann M v, Hill J P, Gibbs D, Taguchi Y and Tokura Y 2000 Phys. Rev. Lett. 85 3946
14. Goral J P, Greedan J E and Mac Lean D A 1982 J. Solid State Chem. 43 244
15. Goral J P and Greedan J E 1983 J. Magn. Magn. Mater. 37 315
16. Greedan J E 1985 J. Less-Common Met. 111 335
17. Cwik M, Lorenz T, Baier J, Muller R, Andre G, Bouree F, Lichtenberg F, Freimuth A, Schmitz R, Muller-Hartmann E and Braden M 2003 Phys. Rev. B 68 060401
18. Garrett J D, Greedan J E and MacLean D A 1981 Mater. Res. Bull. 16 145
19. Gunnarsson O, Koch E and Martin R M 1996 Phys. Rev. B 54 11026
20. Gunnarsson O, Koch E and Martin R M 1997 Phys. Rev. B 56 1146
21. Qualitatively similar results were obtained with DMFT by Florens S, Georges A, Kotliar G and Parcollet O 2002 Phys. Rev. B 66 205102
22. Manini N, Santoro G A, Dal Corso A and Tosatti E 2002 Phys. Rev. B 66 115107
23. Khaliullin G and Okamoto S 2002 Phys. Rev. Lett. 89 167201
24. Khaliullin G and Okamoto S 2003 Phys. Rev. B 68 205109
25. Khaliullin G 2001 Phys. Rev. B 64 212405
26. Fritsch V, Hemberger J, Eremin M V, Krug von Nidda H A, Lichtenberg F and Wehn R 2002 Phys. Rev. B 65 212405
27. Hemberger J, Krug von Nidda H A, Fritsch V, Deisenhofer J, Lobina S, Rudolf T, Lunkenheimer P, Lichtenberg F, Loidl A, Bruns D and Bühner 2003 Phys. Rev. Lett. 91 066403
28. Eitel M and Greedan J E 1986 J. Less-Common Met. 116 95
29. Pavarini E, Biermann S, Poteryaev A, Lichtenstein A I, Georges A and Andersen O K 2004 Phys. Rev. Lett. 92 176403
30. Goodenough J B 1971 Prog. Solid State Chem. 5 145
31. Woodward P M 1997 Acta Crystallogr. B 53 44
32. Mochizuki M and Imada M 2003 Phys. Rev. Lett. 91 167203
33. Mizokawa T and Fujimori A 1996 Phys. Rev. B 54 5368
34. Mizokawa T, Khomskii D I and Sawatzky G A 1999 Phys. Rev. B 60 7309
35. Mochizuki M and Imada M 2001 J. Phys. Soc. Japan 70 1777
36. Mochizuki M and Imada M 2001 J. Phys. Soc. Japan 70 2872
37. Mochizuki M and Imada M 2004 J. Phys. Soc. Japan 73 1833
38. Andersen O K and Saha-Dasgupta T 2000 Phys. Rev. B 62 16219 and references therein
39. Andersen O K, Saha-Dasgupta T, Ezhov S, Tsetseris L, Jepsen O, Tank R W, Arcangeli C and Krier G 2001 Psi-k Newsletter 45 86
40. Andersen O K, Saha-Dasgupta T and Ezhov S 2003 Bull. Mater. Sci. 26 19
41. Zurek E, Jepsen O and Andersen O K 2005 Chem. Phys. Chem. 6 1
42. Solovyev I, Hamada N and Terakura K 1996 Phys. Rev. B 53 7158
43. Sawada H and Terakura K 1998 Phys. Rev. B 58 6831
44. Itoh M, Tsuchiya M, Tanaka H and Motoya K 1999 J. Phys. Soc. Japan 68 2783
45. Akimitsu J, Ichikawa H, Eguchi N, Miyano T, Nishi M and Kakurai K 2001 J. Phys. Soc. Japan 70 3475
46. For a review, see Georges A, Kotliar G, Kraut W and Rozenberg M J 1996 Rev. Mod. Phys. 68 13
47. Anisimov V, Poteryaev A, Korotin M, Anokhin A and Kotliar G 1997 J. Phys.: Condens. Matter 9 7359
48. Lichtenstein A I and Katsnelson M I 1998 Phys. Rev. B 57 6884
49. Held K, Nekrasov I A, Keller G, Eyert V, Blümer N, McMahan A K, Scalettar R T, Pruschke Th, Anisimov V I and Vollhardt D 2003 Psi-k Newsletter 56 65
50. Kotliar G and Vollhardt D 2004 Phys. Today 57 53
51. Nekrasov I A, Held K, Blümer N, Poteryaev A I, Anisimov V I and Vollhardt D 2000 Eur. Phys. J. B 18 55
52. Sekiyama A et al 2004 Phys. Rev. Lett. 93 156402
53. Craco L, Laad M S, Leoni S and Müller-Hartmann E 2004 Phys. Rev. B 70 195116
54. Ulrich C, Khaliullin G, Okamoto S, Reehuis M, Ivanov A, He H, Taguchi Y, Tokura Y and Keimer B 2002 Phys. Rev. Lett. 89 167202
55. Andersen O K and Jepsen O 1984 Phys. Rev. Lett. 53 2571
56. Rey M J, Dehaudt Ph, Joubert J C, Lambert-Andron B, Cyrot M and Cyrot-Lackmann F 1990 J. Solid State Chem. 86 101
57. Jung M H and Nakotte H, unpublished work
58. MacLean D A, Ng H N and Greedan E G 1979 J. Solid State Chem. 30 35
59. Mahadevan P, Shanthi N and Sarma D D 1996 Phys. Rev. B 54 11199
60. Inoue I H, Bergeman C, Hase I and Julian SR 2002 Phys. Rev. Lett. 88 236403
61. Haverkort M W et al 2005 Phys. Rev. Lett. 94 056401
62. Hirsch J E and Fye R M 1986 Phys. Rev. Lett. 56 2521
63. Gubernatis J E, Jarrel M, Silver R N and Sivia D S 1991 Phys. Rev. B 44 6011
64. Kanamori J 1963 Prog. Theor. Phys. 30 275
65. Brandow B H 1977 Adv. Phys. 26 651
66. Fresard R and Kotliar G 1997 Phys. Rev. B 56 12909
67. Anisimov V I et al 2005 Phys. Rev. B 71 125119
68. Koch E, Gunnarson O and Martin R M 1999 Phys. Rev. B 60 15714
69. Fujimori A et al 1992 Phys. Rev. B 46 9841
70. Morikawa K, Mizokawa T, Fujimori A, Taguchi Y and Tokura Y 1996 Phys. Rev. B 54 8446
71. Fujimori A, Hase I, Namatame H, Fujishima Y, Tokura Y, Eisaki H and Uchida S, Takegahara K and de Groot F M F 1992 Phys. Rev. Lett. 69 1796
72. Bocquet A E, Mizokawa T, Morikawa K, Fujimori A, Barman S R, Maiti K and Sarma D D 1996 Phys. Rev. B 53 1161
73. Liebsch A 2003 Phys. Rev. Lett. 90 096401
74. Maiti K, Sarma D D, Rozenberg M J, Inoue I H, Makino H, Goto O, Pedio M and Cimino R 2001 Europhys. Lett. 55 246
75. Khaliullin G and Maekawa S 2000 Phys. Rev. Lett. 85 3950
76. Kiyama T and Itoh M 2003 Phys. Rev. Lett. 91 167202
77. Kubota M, Kakao H, Murakami Y, Taguchi Y, Iwama M and Tokura Y 2004 Phys. Rev. B 70 245125
78. Iga F et al 2004 Phys. Rev. Lett. 93 257207
79. Nakao H, Wakabayashi Y, Kiyama T, Murakami Y, Zimmermann M v, Hill J P, Gibbs D, Ishihara S, Taguchi Y and Tokura Y 2002 Phys. Rev. B 66 184419
80. Grandles D A, Timusk T, Garret G D and Greedan J E 1994 Phys. Rev. B 49 16207
81. Rückamp R et al 2005 New J. Phys. 7 144
82. Bourab S, Vega A and Khan M A 1996 Phys. Rev. B 54 11271
83. Oudovenko V S, Palsson G, Haule K, Savrasov S Y and Kotliar G 2004 Phys. Rev. B 70 125112
84. Haule K, Oudovenko V, Savrasov S Y and Kotliar G 2005 Phys. Rev. Lett. 94 036401
85. Mahan G D 1993 Many-Particle Physics (New York: Plenum)
86. Khurana N 1990 Phys. Rev. Lett. 64 1990
87. Pruschke Th, Cox D L and Jarrel M 1993 Phys. Rev. B 47 3553
88. Bluemer N and van Dongen P G J 2003 Preprint cond-mat/0303204
89. Hiev M N, Litvinchuk A P, Abrashev M V, Popov V N, Cmaidalka J, Lorenz B and Meng R L 2004 Phys. Rev. B 69 172301
90. Takada Y 1991 Phys. Rev. B 43 5979
91. Kohn W and Rostoker J 1954 Phys. Rev. 94 111
92. The Stuttgart TB-LMTO-ASA code, version 4.7. See: http: //www.fkf.mpg.de/andersen/