Alignment of Ba-O divacancies as a mechanism for polarization imprint in BaTiO3 as revealed by first principles and classical molecular dynamics simulations

Applied Physics Letters

Volumn 96, Issue 12, 2010, Pages

  Ma, Ying ^a,b   Liu, Bainian ^a,b   Zhou, Yichun ^a,b   Ding, Jianwen ^a,b  

^a XIANGTAN UNIVERSITY   (China)

^b Key Laboratory of Low Dimensional Materials and Application Technology   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL MOLECULAR DYNAMICS; DIVACANCIES; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; MOLECULAR DYNAMICS SIMULATIONS; PERIODIC ARRAYS; POLARIZATION STATE; RANDOMLY DISTRIBUTED; SPONTANEOUS POLARIZATIONS; VERTICAL SHIFT; VOLTAGE HYSTERESIS;

ALIGNMENT; BARIUM; BARIUM TITANATE; HYSTERESIS; MAGNETIC MATERIALS; MOLECULAR DYNAMICS;

POLARIZATION;

EID: 77950323636     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3367751     Document Type: Article

References (28)

1. O. Auciello, J. F. Scott, and R. Ramesh, Phys. Today PHTOAD 0031-9228 51 (7), 22 (1998). 10.1063/1.882324
2. J. F. Scott, Ferroelectric Memories (Springer, Berlin, 2000).
3. G. E. Pike, W. L. Warren, D. Dimos, B. A. Tuttle, R. Ramesh, J. Lee, V. G. Keramidas, and J. T. J. Evans, Appl. Phys. Lett. APPLAB 0003-6951 66, 484 (1995). 10.1063/1.114064
4. J. Lee, R. Ramesh, V. G. Keramidas, W. L. Warren, G. E. Pike, and J. T. J. Evans, Appl. Phys. Lett. APPLAB 0003-6951 66, 1337 (1995). 10.1063/1.113234
5. W. L. Warren, D. Dimos, G. E. Pike, B. A. Tuttle, M. V. Raymond, R. Ramesh, and J. T. J. Evans, Appl. Phys. Lett. APPLAB 0003-6951 67, 866 (1995). 10.1063/1.115531
6. A. Gruverman, B. J. Rodriguez, A. I. Kingon, R. J. Nemanich, A. K. Tagantsev, J. S. Cross, and M. Tsukada, Appl. Phys. Lett. APPLAB 0003-6951 83, 728 (2003). 10.1063/1.1593830
7. W. Ma and H. Hesse, Appl. Phys. Lett. APPLAB 0003-6951 84, 2871 (2004). 10.1063/1.1703835
8. T. Friessnegg, S. Aggarwal, and R. Ramesh, Appl. Phys. Lett. APPLAB 0003-6951 77, 127 (2000). 10.1063/1.126898
9. W. L. Warren, G. E. Pike, K. Vanheusden, D. Dimos, B. A. Tuttle, and J. Robertson, J. Appl. Phys. JAPIAU 0021-8979 79, 9250 (1996). 10.1063/1.362600
10. R. Lohkämper, H. Neumann, and G. Arlt, J. Appl. Phys. JAPIAU 0021-8979 68, 4220 (1990). 10.1063/1.346212
11. P. V. Lambeck and G. H. Jonker, Ferroelectrics FEROA8 0015-0193 22, 729 (1978).
12. G. Kresse and J. Furthmuller, Comput. Mater. Sci. CMMSEM 0927-0256 6, 15 (1996). 10.1016/0927-0256(96)00008-0
13. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
14. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 50, 17953 (1994). 10.1103/PhysRevB.50.17953
15. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 47, 1651 (1993). 10.1103/PhysRevB.47.1651
16. A. M. Massoud, R. Krause-Rehberg, H. T. Langhammer, J. Gebauer, and M. Mohsen, Mater. Sci. Forum MSFOEP 0255-5476 363-365, 144 (2001). 10.4028/www.scientific.net/MSF.363-365.144
17. G. H. Kwei, A. C. Lawson, S. J. L. Billinge, and S. W. Cheong, J. Phys. Chem. JPCHAX 0022-3654 97, 2368 (1993). 10.1021/j100112a043
18. K. M. Rabe and P. Ghosez, Top. Appl. Phys. TAPHD4 0303-4216 105, 117 (2007). 10.1007/978-3-540-34591-6-4
19. R. Resta and D. Vanderbilt, Top. Appl. Phys. TAPHD4 0303-4216 105, 31 (2007). 10.1007/978-3-540-34591-6-2
20. O. Paz, S. P. Beckman, D. Vanderbilt, and K. M. Rabe, American Physical Society, 2009 APS March Meeting, March 16-20.
21. W. L. Warren, G. E. Pike, D. Dimos, K. Vanheusden, H. N. Al-Shareef, B. A. Tuttle, R. Ramesh, and J. T. J. Evans, Ferroelectric Thin Films V, MRS Symposia Proceedings No. 433 (Materials Research Society, Pittsburgh, 1996), p. 257.
22. S. Tinte, M. G. Stachiotti, M. Sepliarsky, R. L. Migoni, and C. O. Rodriguez, J. Phys.: Condens. Matter JCOMEL 0953-8984 11, 9679 (1999). 10.1088/0953-8984/11/48/325
23. Y. X. Chen, B. N. Liu, Y. Ma, and Y. C. Zhou, Nucl. Instrum. Methods Phys. Res. B NIMBEU 0168-583X 267, 3090 (2009). 10.1016/j.nimb.2009.06.026
24. W. Smith, C. W. Yong, and P. M. Rodger, Mol. Simul. MOSIEA 0892-7022 28, 385 (2002). 10.1080/08927020290018769
25. M. Sepliarsky, A. Asthagiri, S. R. Phillpot, M. G. Stachiotti, and R. L. Migoni, Curr. Opin. Solid State Mater. Sci. COSSFX 1359-0286 9, 107 (2005). 10.1016/j.cossms.2006.05.002
26. M. Dawber, K. M. Rabe, and J. F. Scott, Rev. Mod. Phys. RMPHAT 0034-6861 77, 1083 (2005). 10.1103/RevModPhys.77.1083
27. M. Sepliarsky, S. R. Phillpot, S. K. Streiffer, M. G. Stachiotti, and R. L. Migoni, Appl. Phys. Lett. APPLAB 0003-6951 79, 4417 (2001). 10.1063/1.1428122
28. S. Ducharme, V. M. Fridkin, A. V. Bune, S. P. Palto, L. M. Blinov, N. N. Petukhova, and S. G. Yudin, Phys. Rev. Lett. PRLTAO 0031-9007 84, 175 (2000). 10.1103/PhysRevLett.84.175