Emergence of ferromagnetism at a vacancy on a non-magnetic ferroelectric PbTiO 3 surface: A first-principles study

Acta Materialia

Volumn 60, Issue 18, 2012, Pages 6322-6330

  Shimada, Takahiro ^a   Uratani, Yoshitaka ^a   Kitamura, Takayuki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

Ferroelectrics; Magnetism; Multiferroics; Surface; Vacancy

Indexed keywords

FIRST-PRINCIPLES STUDY; MULTIFERROICS; NONMAGNETICS; SPIN-DENSITY-FUNCTIONAL THEORY; SPIN-POLARIZED; TI ATOMS; TIO;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FERROELECTRIC MATERIALS; FERROELECTRICITY; MAGNETISM; OXYGEN VACANCIES; SURFACES; TITANIUM DIOXIDE; VACANCIES;

FERROMAGNETISM;

EID: 84866729055     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2012.08.007     Document Type: Article

References (44)

1. J.F. Scott Ferroelectric memories 2000 Springer Verlag Berlin
2. R. Ramesh Thin film ferroelectric materials and devices 1997 Kluwer Academic Publishers. Boston (MA)
3. N.A. Hill J Phys Chem B 104 2000 6694 6709
4. M. Wang, G.L. Tan, and Q. Zhang J Am Ceram Soc 93 2010 2151 2154
5. Z. Zhang, J. Hu, Z. Xu, H. Qin, L. Sun, and F. Gao Solid State Sci 13 2011 1391 1395
6. M. Venkatesan, C.B. Fitzgerald, and J.M.D. Coey Nature 430 2004 630
7. A. Sundaresan, and C.N.R. Rao Nano Today 4 2009 96 106
8. M. Fiebig, Th Lottermoser, D. Frohlich, A.V. Goltsev, and R.V. Pisarev Nature 419 2002 818 820
9. N.A. Spaldin, and M. Fiebig Science 309 2005 391 392
10. M.Q. Cai, G.W. Yang, X. Tan, Y.L. Cao, L.L. Wang, and X.Y. Hu Appl Phys Lett 91 2007 101901
11. J.F. Scott Nat Mater 6 2007 256 257
12. J. Wang, J.B. Neaton, H. Zheng, V. Nagarajan, S.B. Ogale, and B. Liu Science 299 2003 1719 1722
13. A.M. Glazer, and S.A. Mabud Acta Crystallogr 34 1978 1065 1070
14. Z. Li, C.M. Foster, and S.K. Chan J Phys Chem Solids 57 1996 1433 1438
15. J. Robertson, and C.W. Chen Appl Phys Lett 74 1999 1168 1170
16. I.R. Shein, and A.L. Ivanovskii Phys Lett A 371 2007 155 159
17. Y. Yao, and H. Fu Phys Rev B 84 2011 064112
18. F.F. Ge, W.D. Wu, W.M. Wang, H.P. Wang, Y. Dai, and H.B. Wang Physica B 404 2009 3814 3818
19. Z. Alahmed, and H. Fu Phys Rev B 76 2007 224101
20. C.H. Park, and D.J. Chadi Phys Rev B 57 1998 R13961-4
21. H.S. Lee, T. Mizoguchi, T. Yamamoto, S.J.L. Kang, and Y. Ikuhara Acta Mater 55 2007 6535 6540
22. P. Erhart, and K. Albe J Appl Phys 102 2007 084111
23. M.Q. Cai, Y.J. Zhang, Z. Yin, and M.S. Zhang Phys Rev B 72 2005 075406
24. D. Cao, M.Q. Cai, Y. Zheng, and W.Y. Hu Phys Chem Chem Phys 11 2009 10934 10938
25. Cao D, Cai MQ, Hu WY, Yu P, Huang HT. Phys Chem Chem Phys 2011;13:4738-45.
26. G. Kresse, and J. Hafner Phys Rev B 47 1993 558 561
27. G. Kresse, and Furthmüller J Phys Rev B 54 1996 11169 11186
28. P.E. Blöchl Phys Rev B 50 1994 17953 17979
29. G. Kresse, and D. Joubert Phys Rev B 59 1999 1758 1775
30. H.J. Monkhorst, and J.D. Pack Phys Rev B 13 1976 5188 5192
31. Y. Umeno, T. Shimada, T. Kitamura, and C. Elsässer Phys Rev B 74 2006 174111
32. T. Shimada, Y. Umeno, and T. Kitamura Phys Rev B 77 2008 094105
33. T. Shimada, S. Tomoda, and T. Kitamura Phys Rev B 79 2009 024102
34. T. Shimada, S. Tomoda, and T. Kitamura Phys Rev B 81 2010 144116
35. T. Shimada, S. Tomoda, and T. Kitamura J Phys Condens Matter 22 2010 355901
36. T. Shimada, X. Wang, S. Tomoda, P. Marton, C. Elsässer, and T. Kitamura Phys Rev B 83 2011 094121
37. P. Marton, T. Shimada, T. Kitamura, and C. Elsässer Phys Rev B 83 2011 064110
38. X. Wang, S. Tomoda, T. Shimada, and T. Kitamura J Phys Condens Matter 24 2012 045903
39. T. Shimada, X. Wang, Y. Kondo, and T. Kitamura Phys Rev Lett 108 2012 067601
40. W.M. Haynes CRC handbook of chemistry and physics 92nd ed. 2007 CRC Press Boca Raton (FL)
41. M. Winiarski, and P. Scharoch Comput Mater Sci 48 2010 700 704
42. T. Shimada, Y. Ishii, and T. Kitamura Phys Rev B 84 2011 165452
43. D.I. Woodward, I.M. Reaney, G.Y. Yang, E.C. Dickey, and C.A. Randall Appl Phys Lett 84 2004 4650 4652
44. T. Shimada, Y. Uratani, and T. Kitamura Appl Phys Lett 100 2012 162901