First principles study of the multiferroics BiFeO3, Bi2FeCrO6, and BiCrO3: Structure, polarization, and magnetic ordering temperature

Physical Review B - Condensed Matter and Materials Physics

Volumn 72, Issue 21, 2005, Pages

  Baettig, Pio ^a,b   Ederer, Claude ^a   Spaldin, Nicola A ^a  

^a University of California   (United States)

^b UNIVERSITY OF FRIBOURG   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 29744467168     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.72.214105     Document Type: Article

References (45)

1. N. A. Hill and K. M. Rabe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.8759 59, 8759 (1999).
2. R. Seshadri and N. A. Hill, Chem. Mater. CMATEX 0897-4756 10.1021/cm010090m 13, 2892 (2001).
3. N. A. Hill, P. Baettig, and C. Daul, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp013170m 106, 3383 (2002).
4. J. Wang, J. B. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, N. A. Spaldin, K. M. Rabe, M. Wuttig, and R. Ramesh, Science SCIEAS 0036-8075 10.1126/science.1080615 299, 1719 (2003).
5. S. Niitaka, M. Azuma, M. Takano, E. Nishibori, M. Takata, and M. Sakata, Solid State Ionics SSIOD3 0167-2738 10.1016/j.ssi.2004.01.060 172, 557 (2004).
6. P. Baettig and N. A. Spaldin, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1843290 86, 012505 (2005).
7. J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.014113 71, 014113 (2005).
8. C. Ederer and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.060401 71, 060401 (R) (2005).
9. F. Bai, J. Wang, M. Wuttig, J. Li, N. Wang, A. P. P. dn A. K. Zvezdin, L. E. Cross, and D. Viehland, Appl. Phys. Lett. APPLAB 0003-6951 86, 32511 (2005).
10. P. Baettig, C. F. Schelle, R. LeSar, U. V. Waghmare, and N. A. Spaldin, Chem. Mater. CMATEX 0897-4756 17, 1376 (2005).
11. J.-R. Cheng, R. Eitel, and L. E. Cross, J. Am. Ceram. Soc. JACTAW 0002-7820 86, 2111 (2003).
12. V. E. Wood and A. E. Austin, in Magnetoelectric Interaction Phenomena in Crystals (Gordon and Breach, New York, 1975).
13. S. V. Kiselev, R. P. Ozerov, and G. S. Zhdanov, Sov. Phys. Dokl. SPHDA9 0038-5689 7, 742 (1963).
14. J. R. Teague, R. Gerson, and W. J. James, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(70)90262-0 8, 1073 (1970).
15. C. Michel, J.-M. Moreau, G. D. Achenbach, R. Gerson, and W. J. James, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(69)90597-3 7, 701 (1969).
16. K. Ueda, H. Tabata, and T. Kawai, Science SCIEAS 0036-8075 10.1126/science.280.5366.1064 280, 1064 (1998).
17. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
18. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864 (1964).
19. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, 1133 (1965).
20. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
21. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
22. V. I. Anisimov, F. Aryasetiawan, and A. I. Liechtenstein, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/4/002 9, 767 (1997).
23. K. Terakura, T. Oguchi, A. R. Williams, and J. Kubler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.4734 30, 4734 (1984).
24. O. Bengone, M. Alouani, J. Hugel, and P. Blöchl, Comput. Mater. Sci. CMMSEM 0927-0256 24, 192 (2002).
25. A. Bandyopadhyay, J. Velev, W. H. Butler, S. K. Sarker, and O. Bengone, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.174429 69, 174429 (2004).
26. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.1651 47, R1651 (1993).
27. D. Vanderbilt and R. D. King-Smith, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.4442 48, 4442 (1993).
28. F. Kubel and H. Schmid, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768190006887 46, 698 (1990).
29. I. Sosnowska, T. P. Neumaier, and E. Steichele, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/15/23/020 15, 4835 (1982).
30. R. D. Shannon and C. T. Prewitt, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/ S0567739476001551 32, 751 (1976).
31. O. K. Andersen, Solid State Commun. SSCOA4 0038-1098 10.1016/0038- 1098(73)90210-X 13, 133 (1973).
32. V. G. Gavrilyachenko, R. I. Spinko, M. A. Martynen, and R. G. Fesenko, Sov. Phys. Solid State SPSSA7 0038-5654 12, 1203 (1970).
33. A. H. Morrish, The Physical Principles of Magnetism (Wiley-IEEE, New York, 2001).
34. I. V. Solovyev, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.144446 65, 144446 (2002).
35. P. Novák and J. Rusz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.184433 71, 184433 (2005).
36. P. W. Anderson, in Magnetism, edited by, G. T. Rado, and, H. Suhl, (Academic Press, New York, 1963), Vol. 1, Chap., pp. 25-83.
37. J. B. Goodenough, Magnetism and the Chemical Bond (Interscience Publishers, New York, 1963).
38. Landolt-Börnstein-Group III Condensed Matter (Springer-Verlag, Berlin, 2002).
39. D. Treves, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1714088 36, 1033 (1965).
40. K. Miura and K. Terakura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.104402 63, 104402 (2001).
41. T. K. K. Ueda, H. Tabata, Science SCIEAS 0036-8075 10.1126/science.280. 5366.1064 280, 1064 (1998).
42. G. I. Meijer, Science SCIEAS 0036-8075 281, 1571a (1998).
43. K. Kohn, K. Inoue, O. Horie, and S.-I. Akimoto, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(76)90075-X 18, 27 (1976).
44. M. A. Subramanian, A. P. Ramirez, and W. J. Marshall, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.1558 82, 1558 (1999).
45. J. Iniguez and T. Yildirim, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.180415 71, 180415 (R) (2005).