Electronic structure of V4O7: Charge ordering, metal-insulator transition, and magnetism

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 11, 2011, Pages

  Botana, A S ^a   Pardo, V ^b   Baldomir, D ^a   Ushakov, A V ^c   Khomskii, D I ^c  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF COLOGNE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80053584014     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.115138     Document Type: Article

References (56)

1. J. B. Goodenough, Localized to Itinerant Electronic Transition in Perovskite Oxides, Structure and Bonding Vol. 98 (Springer, Berlin, 2001).
2. M. Imada, A. Fujimori, and Y. Tokura, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.70.1039 70, 1039 (1998). (Pubitemid 128159247)
3. I. Loa, P. Adler, A. Grzechnik, K. Syassen, U. Schwarz, M. Hanfland, G. Kh. Rozenberg, P. Gorodetsky, and M. P. Pasternak, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.125501 87, 125501 (2001).
4. S. Blanco-Canosa, F. Rivadulla, V. Pardo, D. Baldomir, J. S. Zhou, M. García-Hernández, M. A. López-Quintela, J. Rivas, and J. B. Goodenough, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.187201 99, 187201 (2007). (Pubitemid 350074447)
5. A. Kismarahardja, J. S. Brooks, A. Kiswandhi, K. Matsubayashi, R. Yamanaka, Y. Uwatoko, J. Whalen, T. Siegrist, and H. D. Zhou, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.056602 106, 056602 (2011).
6. F. J. Morin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.3.34 3, 34 (1959).
7. J. B. Torrance, P. Lacorre, A. I. Nazzal, E. J. Ansaldo, and Ch. Niedermayer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.8209 45, 8209 (1992).
8. D. H. Kim, D. W. Kim, B. S. Kang, T. W. Noh, D. R. Lee, K. B. Lee, and S. J. Lee, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(00)00095-8 114, 473 (2000). (Pubitemid 30585670)
9. Y. Kobayashi, S. Taniguchi, M. Kasai, M. Sato, T. Nishioka, and M. Kontani, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.65.3978 65, 3978 (1996).
10. V. Pardo and W. E. Pickett, e-print arXiv: 1103.2407.
11. J. B. Goodenough, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.100.564 100, 564 (1955).
12. J. A. Alonso, J. L. Garcia-Munoz, M. T. Fernandez-Diaz, M. A. G. Aranda, M. J. Martinez-Lope, and M. T. Casais, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3871 82, 3871 (1999).
13. J. Liu, S. Okamoto, M. van Veenendaal, M. Kareev, B. Gray, P. Ryan, J. W. Freeland, and J. Chakhalian, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83. 161102 83, 161102 (2011).
14. J. B. Goodenough and F. Rivadulla, Mod. Phys. Lett. B MPLBET 0217-9849 10.1142/S0217984905009079 19, 1057 (2006).
15. D. I. Khomskii and T. Mizokawa, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.156402 94, 156402 (2005). (Pubitemid 40629843)
16. F. Rivadulla, M. B. Nobre López, C. X. Quintela, A. P. Neiro, V. Pardo, D. Baldomir, M. A. López-Quintela, J. Rivas, C. A. Ramos, H. Salva, Nat. Mater. 1476-1122 10.1038/nmat2549 8, 947 (2009).
17. S. Andersson, B. Collen, U. Kuylenstierna, and A. Magneli, Acta Chem. Scand. ACHSE7 0904-213X 10.3891/acta.chem.scand.11-1641 11, 1641 (1957).
18. D. B. McWhan, M. Marezio, J. P. Remeika, and P. D. Dernier, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.10.490 10, 490 (1974).
19. J. L. Hodeau and M. Marezio, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(78)90072-5 23, 253 (1978).
20. P. Dernier, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(70) 90076-4 31, 2569 (1970).
21. J. B. Goodenough, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(71)90091-0 3, 490 (1971).
22. R. M. Wentzcovitch, W. W. Schulz, and P. B. Allen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.3389 72, 3389 (1994).
23. M. S. Laad, L. Craco, and E. Mueller-Hartmann, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2004-10430-0 69, 984 (2005). (Pubitemid 40435932)
24. S. Biermann, A. Poteryaev, A. I. Lichtenstein, and A. Georges, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.026404 94, 026404 (2005). (Pubitemid 40620166)
25. S. Kachi, AIP Conf. Proc. APCPCS 0094-243X 10.1063/1.2946995 10, 714 (1973).
26. M. Marezio, D. B. McWhan, P. D. Dernier, and J. P. Remeika, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.28.1390 28, 1390 (1972).
27. A. C. Gossard, J. P. Remeika, T. M. Rice, H. Yasuoka, K. Kosuge, and S. Kachi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.9.1230 9, 1230 (1974).
28. Y. Ueda, Y. Kitaoka, H. Yasuoka, K. Kosuge, and S. Kachi, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.47.333 47, 333 (1979).
29. A. Heidemann, K. Kosuge, and S. Kachi, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.2210350210 35, 481 (1976).
30. M. Marezio, D. B. McWhan, J. P. Remeika, and P. D. Dernier, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.5.2541 5, 2541 (1972).
31. J. P. Pouget, H. Lanouis, T. M. Rice, P. Dernier, A. Gossard, G. Villeneuve, and P. Hagenmuller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.10.1801 10, 1801 (1974).
32. J. P. Pouget, H. Lanouis, J. P. D'Haenens, P. Merenda, and T. M. Rice, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.35.873 35, 873 (1975).
33. M. W. Haverkort, Z. Hu, A. Tanaka, W. Reichelt, S. V. Streltsov, M. A. Korotin, V. I. Anisimov, H. H. Hsieh, H. J. Lin, C. T. Chen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.196404 95, 196404 (2005). (Pubitemid 41777219)
34. V. Pardo, S. Blanco-Canosa, F. Rivadulla, D. I. Khomskii, D. Baldomir, H. Wu, and J. Rivas, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101. 256403 101, 256403 (2008).
35. 7 have been performed within the local density approximation (LDA) method, but they did not include correlation effects that are the key to understanding the CO insulating phase and did not address the main questions we are studying in our paper.
36. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, an Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Austria, 2001).
37. K. Schwarz and P. Blaha, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(03)00112-5 28, 259 (2003).
38. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
39. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.61.689 61, 689 (1989).
40. E. Sjöstedt, L. Nördstrom, and D. J. Singh, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(99)00577-3 114, 15 (2000). (Pubitemid 30558755)
41. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.R5467 52, R5467 (1995).
42. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
43. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
44. V. Pardo and W. E. Pickett, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.166803 102, 166803 (2009).
45. V. Pardo and W. E. Pickett, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.035111 81, 035111 (2010).
46. V. Pardo and W. E. Pickett, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.245117 81, 245117 (2010).
47. D. van der Marel and G. A. Sawatzky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.10674 37, 10674 (1988).
48. E. R. Ylvisaker, W. E. Pickett, and K. Koepernik, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.035103 79, 035103 (2009).
49. V. Pardo and W. E. Pickett, e-print arXiv: 1103.0527.
50. A. Kokalj, J. Mol. Graphics Modell. JMGMFI 1093-3263 10.1016/S1093- 3263(99)00028-5 17, 176 (1999). (Pubitemid 30190024)
51. H. Wu, C. F. Chang, O. Schumann, Z. Hu, J. C. Cezar, T. Burnus, N. Hollmann, N. B. Brookes, A. Tanaka, M. Braden, L. H. Tjeng, and D. I. Khomskii, e-print arXiv: 1104.3717.
52. A. O. Sboychakov, K. I. Kugel, A. L. Rakhmanov, and D. I. Khomskii, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.205123 83, 205123 (2011).
53. A. Komarek (unpublished).
54. One should note that the one-electron picture of the electronic structure provided by DFT calculations cannot account for the formation of spin singlets between two neighboring atoms. One can only study the case of neighboring atoms with local spins coupled AFM to one another, but not a multielectron state forming a spin singlet. Usually such an approximation gives a reasonable description of the gross features of such systems but not of the fine details, e.g., in spectroscopy.
55. U. Schwingenschlogl, V. Eyert, and U. Eckern, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2003-00280-2 64, 682 (2003). (Pubitemid 37469980)
56. U. Schwingenschlogl and V. Eyert, Ann. Phys. ANPYA2 0003-3804 10.1002/andp.200410099 13, 475 (2004).