Exceptionally large room-temperature ferroelectric polarization in the PbNiO 3 multiferroic nickelate: First-principles study

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 1, 2012, Pages

  Hao, X F ^a   Stroppa, A ^b   Picozzi, S ^b   Filippetti, A ^c   Franchini, C ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b CNR SPIN l'Aquila ^*  (Italy)

^c UNIVERSITY OF CAGLIARI   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84864469904     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.014116     Document Type: Article

References (38)

1. D. I. Khomskii, Phys. PHYSGM 1943-2879 10.1103/Physics.2.20 2, 20 (2009).
2. T. Kimura, Nature (London) NATUAS 0028-0836 10.1038/nature02018 426, 55 (2003).
3. N. Hur, S. Park, P. A. Sharma, J. S. Guha, and S.-W. Cheong, Nature (London) NATUAS 0028-0836 10.1038/nature02572 429, 392 (2003).
4. S.-W. Cheong and M. Mostovoy, Nature Mater. NMAACR 1476-1122 10.1038/nmat1804 6, 13 (2007).
5. I. B. Bersuker, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 108.137202 108, 137202 (2012).
6. J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.014113 71, 014113 (2005).
7. C. J. Fennie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100. 167203 100, 167203 (2008).
8. N. A. Hill, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp000114x 104, 6694 (2000).
9. J. Wang, Science SCIEAS 0036-8075 10.1126/science.1080615 299, 1719 (2003).
10. M. Veithen and P. Ghosez, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.214302 65, 214302 (2002).
11. A. M. Glass and M. E. Lines, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.180 13, 180 (1976).
12. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/4/002 9, 767 (1997).
13. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.1651 47, 1651 (1993);
14. D. Vanderbilt and R. D. King-Smith, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.48.4442 48, 4442 (1993).
15. R. Resta, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.66.899 66, 899 (1994).
16. Y. Inaguma, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja206247j 133, 16920 (2011).
17. Y. Inaguma, J. Phys.: Conf. Ser. JPCSDZ 1742-6588 10.1088/1742-6596/215/ 1/012131 215, 012131 (2010).
18. K. Momma and F. Izumi, J. Appl. Crystallogr. JACGAR 0021-8898 10.1107/S0021889808012016 41, 653 (2008).
19. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.48.13115 48, 13115 (1993);
20. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
21. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
22. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
24. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.1505 57, 1505 (1998).
25. M. Cococcioni and S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.035105 71, 035105 (2005).
26. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003);
27. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204597 124, 219906 (2006).
28. A. Stroppa, and S. Picozzi, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b927508h 12, 5405 (2010).
29. A. Filippetti, C. D. Pemmaraju, S. Sanvito, P. Delugas, D. Puggioni, and V. Fiorentini, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.195127 84, 195127 (2011).
30. T. Archer, C. D. Pemmaraju and S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari, and P. Majumdar, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.115114 84, 115114 (2011).
31. D. O. Scanlon, A. B. Kehoe, G. W. Watson, M. O. Jones, W. I. F. David, D. J. Payne, R. G. Egdell, P. P. Edwards, and A. Walsh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.246402 107, 246402 (2011).
32. G. W. Watson, S. C. Parker, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.8481 59, 8481 (1999).
33. R. Seshadri and N. A. Hill, Chem. Mater. CMATEX 0897-4756 10.1021/cm010090m 13, 2892 (2001).
34. N. A. Hill and K. M. Rabe, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.8759 59, 8759 (1999).
35. R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/358136a0 358, 136 (1992).
36. M. I. Aroyo, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.2006.221.1.15 221, 15 (2006);
37. M. I. Aroyo, Acta Cryst. A ACACEQ 0108-7673 10.1107/S0108767305040286 62, 115 (2006).
38. M. Nakayama, M. Nogami, M. Yoshida, T. Katsumata, and Y. Inaguma, Adv. Mater. ADVMEW 0935-9648 10.1002/adma.200903432 22, 2579 (2010).