Polar clusters in impurity-doped quantum paraelectric K1-x Lix TaO3

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 14, 2010, Pages

  Geneste, Grégory ^a,b   Kiat, Jean Michel ^b,c   Yokota, Hiroko ^d   Uesu, Yoshiaki ^d   Porcher, Florence ^c  

^a DIF   (France)

^b LABORATOIRE STRUCTURES   (France)

^c CEA SACLAY   (France)

^d WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955211380     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.144112     Document Type: Article

References (39)

1. J. G. Bednorz and K. A. Müller, Phys. Rev. Lett. 52, 2289 (1984). 10.1103/PhysRevLett.52.2289
2. N. Sai and D. Vanderbilt, Phys. Rev. B 62, 13942 (2000). 10.1103/PhysRevB.62.13942
3. G. Geneste and J.-M. Kiat, Phys. Rev. B 77, 174101 (2008). 10.1103/PhysRevB.77.174101
4. W. Zhong and D. Vanderbilt, Phys. Rev. B 53, 5047 (1996). 10.1103/PhysRevB.53.5047
5. D. J. Singh, Phys. Rev. B 53, 176 (1996). 10.1103/PhysRevB.53.176
6. A. R. Akbarzadeh, L. Bellaiche, K. Leung, J. Iñiguez, and D. Vanderbilt, Phys. Rev. B 70, 054103 (2004). 10.1103/PhysRevB.70.054103
7. Y. Ichikawa, M. Nagai, and K. Tanaka, Phys. Rev. B 71, 092106 (2005). 10.1103/PhysRevB.71.092106
8. I. S. Kim, M. Itoh, and T. Nakamura, J. Solid State Chem. 101, 77 (1992). 10.1016/0022-4596(92)90203-8
9. Y. Inaguma, J.-H. Sohn, I.-S. Kim, M. Itoh, and T. Nakamura, J. Phys. Soc. Jpn. 61, 3831 (1992). 10.1143/JPSJ.61.3831
10. G. Geneste, J.-M. Kiat, C. Malibert, and J. Chaigneau, Phys. Rev. B 75, 174107 (2007). 10.1103/PhysRevB.75.174107
11. G. Geneste, J.-M. Kiat, and C. Malibert, Phys. Rev. B 77, 052106 (2008). 10.1103/PhysRevB.77.052106
12. E. Cockayne and B. P. Burton, Phys. Rev. B 62, 3735 (2000). 10.1103/PhysRevB.62.3735
13. A. R. Akbarzadeh, I. Kornev, C. Malibert, L. Bellaiche, and J.-M. Kiat, Phys. Rev. B 72, 205104 (2005). 10.1103/PhysRevB.72.205104
14. S. A. Prosandeev, E. Cockayne, and B. P. Burton, Phys. Rev. B 68, 014120 (2003). 10.1103/PhysRevB.68.014120
15. R. I. Eglitis, A. V. Postnikov, and G. Borstel, Phys. Rev. B 55, 12976 (1997). 10.1103/PhysRevB.55.12976
16. M. Exner, C. R. A. Catlow, H. Donnerberg, and O. F. Schirmer, J. Phys.: Condens. Matter 6, 3379 (1994). 10.1088/0953-8984/6/18/014
17. J.-J. van der Klink and F. Borsa, Phys. Rev. B 30, 52 (1984). 10.1103/PhysRevB.30.52
18. E.-A. Zhurova, V. E. Zavodnik, and V. G. Tsirelson, Kristallografiya 40, 816 (1995)
19. E.-A. Zhurova, V. E. Zavodnik, and V. G. Tsirelson, [Crystallogr. Rep. 40, 753 (1995)].
20. H. Vogt, Phys. Rev. B 58, 9916 (1998). 10.1103/PhysRevB.58.9916
21. H. Yokota, Y. Uesu, C. Malibert, and J.-M. Kiat, Phys. Rev. B 75, 184113 (2007). 10.1103/PhysRevB.75.184113
22. Y. Uesu, H. Yokota, J.-M. Kiat, and C. Malibert, Ferroelectrics 347, 37 (2007). 10.1080/00150190601186981
23. J.-M. Kiat and B. Dkhil, in From the Structure of Relaxor to the Structure of MPB Systems, Advanced Dielectric, Piezoelectric and Ferroelectric Materials; Synthesis, Properties and Applications, edited by, Pr. Z. G. Ye, (Woodhead, Cambridge, UK, 2007), Vol. 41.
24. H. Yokota, T. Oyama, and Y. Uesu, Phys. Rev. B 72, 144103 (2005). 10.1103/PhysRevB.72.144103
25. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
26. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (http://www.abinit.org) . See also X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comp. Mat. Sci. 25, 478-492 (2002). 10.1016/S0927-0256(02)00325-7
27. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991) 10.1103/PhysRevB.43.1993
28. N. Troullier and J. L. Martins, Phys. Rev. B 43, 8861 (1991). 10.1103/PhysRevB.43.8861
29. K. Leung, Phys. Rev. B 63, 134415 (2001). 10.1103/PhysRevB.63.134415
30. X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997). 10.1103/PhysRevB.55. 10355
31. C. H. Perry, R. Currat, H. Buhay, R. M. Migoni, W. G. Stirling, and J. D. Axe, Phys. Rev. B 39, 8666 (1989). 10.1103/PhysRevB.39.8666
32. H. Vogt and H. Uwe, Phys. Rev. B 29, 1030 (1984). 10.1103/PhysRevB.29. 1030
33. The fact that the atomic Born effective charges do not vary significantly when displacing the atoms from the reference high-symmetry configuration to the Li off-center stable one is cautioned by the linear evolution of the Berry-phase polarization as a function of atomic displacements when the atoms are displaced from the high-symmetry configuration to the stable one with Li along [001].
34. Using the Born effective charges of bulk KTO and that of Li deduced from the present calculation induces a slight violation of the effective charge neutrality. However, this violation is small as compared to the total absolute charge and the comparison with the Berry-phase calculation indicates that the approximation made is good.
35. G. Geneste, E. Bousquet, and Ph. Ghosez, J Comput. Theor. Nanosci. 5, 517 (2008).
36. J. Toulouse, B. E. Vugmeister, and R. Pattnaik, Phys. Rev. Lett. 73, 3467 (1994). 10.1103/PhysRevLett.73.3467
37. G. Yong, J. Toulouse, R. Erwin, S. M. Shapiro, and B. Hennion, Phys. Rev. B 62, 14736 (2000). 10.1103/PhysRevB.62.14736
38. S. Wakimoto, G. A. Samara, R. K. Grubbs, E. L. Venturini, L. A. Boatner, G. Xu, G. Shirane, and S. H. Lee, Phys. Rev. B 74, 054101 (2006). 10.1103/PhysRevB.74.054101
39. A. Bürgel, W. Kleemann, and U. Bianchi, Phys. Rev. B 53, 5222 (1996). 10.1103/PhysRevB.53.5222