Origin of ferroelectricity in the multiferroic barium fluorides BaM F4: A first principles study

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 2, 2006, Pages

  Ederer, Claude ^a   Spaldin, Nicola A ^a  

^a University of California   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33745786779     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.024102     Document Type: Article

References (58)

1. M. Fiebig, J. Phys. D JPAPBE 0022-3727 10.1088/0022-3727/38/8/R01 38, R123 (2005).
2. N. A. Spaldin and M. Fiebig, Science SCIEAS 0036-8075 10.1126/science.1113357 309, 391 (2005).
3. J. Wang, Science SCIEAS 0036-8075 10.1126/science.1080615 299, 1719 (2003).
4. 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).
5. N. A. Hill and K. M. Rabe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.8759 59, 8759 (1999).
6. T. Lottermoser, T. Lonkai, U. Amann, D. Hohlwein, J. Ihringer, and M. Fiebig, Nature (London) NATUAS 0028-0836 10.1038/nature02728 430, 541 (2004).
7. T. Kimura, T. Goto, H. Shintani, K. Ishizaka, T. Arima, and Y. Tokura, Nature (London) NATUAS 0028-0836 10.1038/nature02018 426, 55 (2003).
8. J. F. Scott, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/42/6/003 42, 1055 (1979).
9. H. G. v. Schnering and P. Bleckmann, Naturwiss. NATWAY 0028-1042 55, 342 (1968).
10. M. Eibschütz, H. J. Guggenheim, S. H. Wemple, I. Camlibel, and M. DiDomenico, Jr., Phys. Lett. PYLAAG 0375-9601 10.1016/0375-9601(69)90332-6 29A, 409 (1969).
11. M. DiDomenico, Jr., M. Eibschütz, H. J. Guggenheim, and I. Camlibel, Solid State Commun. SSCOA4 0038-1098 7, 1119 (1969).
12. E. G. Spencer, H. J. Guggenheim, and G. J. Kominiak, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1653410 17, 300 (1970).
13. S. M. Shapiro, R. A. Cowley, D. E. Cox, M. Eibschütz, and H. J. Guggenheim, in Proceedings of the Conference on Neutron Scattering, edited by, R. M. Moon, (Springfield, VA: National Technical Information Service, 1976), pp. 399-405.
14. N. A. Hill, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp000114x 104, 6694 (2000).
15. R. Seshadri and N. A. Hill, Chem. Mater. CMATEX 0897-4756 10.1021/cm010090m 13, 2892 (2001).
16. B. B. van Aken, T. T. M. Palstra, A. Filippetti, and N. A. Spaldin, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1080 3, 164 (2004).
17. C. Ederer and N. A. Spaldin, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1265 3, 849 (2004).
18. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
19. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
20. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
21. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.61.689 61, 689 (1989).
22. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.1505 57, 1505 (1998).
23. 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).
24. C. Ederer and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.224103 71, 224103 (2005).
25. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.1651 47, R1651 (1993).
26. D. Vanderbilt and R. D. King-Smith, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.4442 48, 4442 (1993).
27. R. Resta, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.66.899 66, 899 (1994).
28. E. T. Keve, S. C. Abrahams, and J. L. Bernstein, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1671885 51, 4928 (1969).
29. F. Averdunk and R. Hoppe, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 10.1002/zaac.19885590111 559, 111 (1988).
30. E. T. Keve, S. C. Abrahams, and J. L. Bernstein, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1674478 53, 3279 (1970).
31. M. Welsch, S. Kummer-Dörner, B. Peschel, and D. Babel, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 625, 1255 (1999).
32. 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).
33. O. Bengone, M. Alouani, J. Hugel, and P. Blöchl, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00186-6 24, 192 (2002).
34. A. B. Sushkov, O. Tchernyshyov, W. Ratcliff, II, S. W. Cheong, and H. D. Drew, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.137202 94, 137202 (2005).
35. Z. J. Huang, Y. Cao, Y. Y. Sun, Y. Y. Xue, and C. W. Chu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.2623 56, 2623 (1997).
36. I. Solovyev, N. Hamada, and K. Terakura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.7158 53, 7158 (1996).
37. W. E. Pickett, S. C. Erwin, and E. C. Ethridge, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.1201 58, 1201 (1998).
38. M. Cococcioni and S. de Gironcoli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035105 71, 035105 (2005).
39. R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/358136a0 358, 136 (1992).
40. A. Filippetti and N. A. Hill, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.195120 65, 195120 (2002).
41. D. E. Cox, M. Eibschütz, H. J. Guggenheim, and L. Holmes, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1659035 41, 943 (1970).
42. M. Eibschütz, L. Holmes, H. J. Guggenheim, and D. E. Cox, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.6.2677 6, 2677 (1972).
43. D. E. Cox, S. M. Shapiro, R. A. Cowley, M. Eibschütz, and H. J. Guggenheim, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.19.5754 19, 5754 (1979).
44. E. L. Venturini and F. R. Morgenthaler, in Proceedings of the Conference on Magnetism and Magnetic Materials, AIP Conf. Proc. No. 24 (AIP, New York, 1975), p. 168.
45. P. W. Anderson, in Magnetism, edited by, G. T. Rado, and, H. Suhl, (Academic Press, New York, 1963), Vol. 1, Chap., pp. 25-83.
46. P. Baettig, C. Ederer, and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.214105 72, 214105 (2005).
47. P. Novák and J. Rusz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.184433 71, 184433 (2005).
48. I. V. Solovyev, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.144446 65, 144446 (2002).
49. C. Ederer and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.020401 74, 020401 (2006).
50. T. Moriya, in Magnetism (Ref.), Chap., pp. 85-125.
51. P. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.6224 58, 6224 (1998).
52. V. M. Goldschmidt, Naturwiss. NATWAY 0028-1042 10.1007/BF01507527 14, 477 (1926).
53. P. J. Edwardson, L. L. Boyer, R. L. Newman, D. H. Fox, J. R. Hardy, J. W. Flocken, R. A. Guenther, and W. Mei, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.9738 39, 9738 (1989).
54. R. G. Gordon and Y. S. Kim, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1677649 56, 3122 (1972).
55. F. Claeyssens, J. M. Oliva, D. Sánchez-Portal, and N. L. Allan, Chem. Commun. (Cambridge) CHCOFS 1359-7345, 2440 (2003).
56. C.-G. Duan, W. N. Mei, J. Liu, W.-G. Yin, J. R. Hardy, R. W. Smith, M. J. Mehl, and L. L. Boyer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.033102 69, 033102 (2004).
57. C. J. Fennie and K. M. Rabe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.100103 72, 100103 (R) (2005).
58. In many papers this space group is denoted as A 21 am, referring to an alternative setting for the base-centered orthorhombic lattice vectors. Here, we use the notation of C. J. Bradley and A. P. Cracknell, The Mathematical Theory of Symmetry in Solids (Oxford University Press, Oxford, 1972).