[en] In order to better understand the reconstructive ferroelectric-paraelectric transition of Bi2WO6, which is unusual within the Aurivillius family of compounds, we performed first-principles calculations of the dielectric and dynamical properties of two possible high-temperature paraelectric structures—the monoclinic phase of A2/m symmetry observed experimentally and the tetragonal phase of I4/mmm symmetry—common to most Aurivillius-phase components. Both paraelectric structures exhibit various unstable modes, which, after their condensation, bring the system toward more stable structures of lower symmetry. The calculations confirm
that, starting from the paraelectric A2/m phase at high temperatures, the system must undergo a reconstructive transition to reach the P21ab ferroelectric ground state.
Disciplines :
Physics
Author, co-author :
Djani-Ait, Hania ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Kellou, Abdelhafid
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles study of the ferroelectric Aurivillius phase Bi2WO6
Publication date :
August 2012
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
eISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
Volume :
86
Pages :
054107
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
Tier-1 supercomputer CÉCI : Consortium des Équipements de Calcul Intensif
I. Etxebarria, J. M. Perez-Mato, and P. Boullay, Ferroelectrics FEROA8 0015-0193 10.1080/00150191003670325 401, 17 (2010).
J. M. Perez-Mato, M. Aroyo, A. Garcia, P. Blaha, K. Schwarz, J. Schweifer, and K. Parlinski, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70. 214111 70, 214111 (2004). (Pubitemid 40239448)
J. M. Perez-Mato, P. Blaha, K. Schwarz, M. Aroyo, D. Orobengoa, I. Etxebarria, and A. Garcia, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77. 184104 77, 184104 (2008).
C. H. Hervoches, A. Snedden, R. Riggs, S. H. Kilcoyne, P. Manuel, and P. Lightfoot, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.2001.9473 164, 280 (2002).
R. L. Withers, J. G. Thompson, and A. D. Rae, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(91)90207-X 94, 404 (1991).
E. C. Subbarao, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(62)90526-7 23, 665 (1962).
G. A. Smolenskii, V. A. Isupov, and A. I. Agranovskaya, Sov. Phys. Solid State 3, 651 (1961).
C. A. Paz de Araujo, J. D. Cuchlaro, L. D. McMillan, M. C. Scott, and J. F. Scott, Nature (London) NATUAS 0028-0836 10.1038/374627a0 374, 627 (1995).
Y. Li, J. Liu, X. Huang, and G. Li, Cryst. Growth Des. CGDEFU 1528-7483 10.1021/cg070343 7, 1350 (2007).
N. Kim, R. N. Vannier, and C. P. Grey, Chem. Mater. CMATEX 0897-4756 10.1021/cm048388a 17, 1952 (2005). (Pubitemid 40573413)
A. Kudo and S. Hijii, Chem. Lett. 0366-7022 10.1246/cl.1999.1103 1999, 1103 (1999).
N. A. McDowell, K. S. Knight, and P. Lightfoot, Chem. Eur. J. CEUJED 0947-6539 10.1002/chem.200500904 12, 1493 (2006). (Pubitemid 43204346)
H. Kodama and A. Watanabe, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(85)90059-3 56, 225 (1985). (Pubitemid 15459887)
G. Sankar, M. A. Roberts, J. M. Thomas, G. U. Kulkarni, N. Rangavittal, and C. N. R. Rao, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(95) 80033-L 119, 210 (1995).
R. Machado, M. G. Stachiotti, R. L. Migoni, and A. H. Tera, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.214112 70, 214112 (2004). (Pubitemid 40239449)
C. E. Mohn and S. Stolen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.014103 83, 014103 (2011).
P. Hohenberg and W. Kohn, Phys. Rev. B PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864B (1964).
W. Kohn and L. J. Sham, Phys. Rev. B PHRVAO 0031-899X 10.1103/PhysRev.140.A1133 140, 1133A (1965).
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, P. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002). (Pubitemid 35251749)
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, P. Ghosez, M. Veithen, V. Olevano, L. Reining, R. Godby, G. Onida, D. Hamann, and D. C. Allan, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.558.65066 220, 558 (2005). (Pubitemid 40778240)
P. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.6224 58, 6224 (1998).
F. Detraux, P. Ghosez and X. Gonze, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.983 56, 983 (1997).
S. C. Miller and W. F. Love, Tables of Irreducible Representations of Space Group and Co-representations of Magnetique Space Groups (University of Colorado Press, Boulder, 1967).
This unusual notation of X is that used in the ISOTROPY program package (H. T. Stokes, D. M. Hatch, and B. J. Campbell, 2007; stokes.byu.edu/isotropy. html) and in the SYMMODES program of the Bilbao Crystallographic Server (http://www.cryst.ehu.es), where X = (0, 0, 1 2) is taken in the reciprocal basis of the primitive unit cell and X = (1 2, 1 2, 0) in the reciprocal basis of the conventional centered cell.
E. Bousquet, M. Dawber, N. Stucki, C. Lichtensteiger, P. Hermet, S. Gariglio, J.-M. Triscone, and P. Ghosez, Nature (London) NATUAS 0028-0836 10.1038/nature06817 452, 732 (2008). (Pubitemid 351522765)
N. A. Benedek and C. J. Fennie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.107204 106, 107204 (2011).
P. Ghosez, Ph.D. thesis, Université Catholique de Louvain, 1997.
