[en] Using an effective Hamiltonian derived from first-principles calculations, we discuss the concept of "ferroelectric correlation volume" and show that it cannot be uniquely defined: it is not the size but the anisotropic shape of the polar region that is crucial for stabilizing a ferroelectric distortion into a ferroelectric materials. To provide basic understanding of this result, the stability of a polar region is analyzed in term of intra-chain and inter-chain interactions.
Disciplines :
Physics Chemistry Materials science & engineering
Author, co-author :
Geneste, Gregory
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
New insight into the concept of ferroelectric correlation volume
Publication date :
2008
Journal title :
Journal of Computational and Theoretical Nanoscience
ISSN :
1546-1955
eISSN :
1546-1963
Publisher :
Amer Scientific Publishers, Stevenson Ranch, United States - California
M. E. Lines and A. M. Glass, Principles and Applications of Ferroelectrics and Related Materials, Clarendon Press, Oxford (1977).
C. H, Ahn, K. M. Rabe, and J.-M. Triscone, Science 303, 488 ( 2004).
M. Dawber. K. M. Rabe, and J. F. Scott, Rev. Mod. Phys. 77, 1083 (2005)
Ph. Ghosez. X. Gonze, and J-P. Michenaud, Europhys. Lett. 33, 713 (1996).
T. Tybell, C. H. Ahn, and J.-M. Triscone, Appl. Phys. Lett. 75, 856 (1999).
D. D. Fong, G. B. Stephenson, S. K. Streiffer, J. A. Eastman, O. Auciello, P. H. Fuoss, and C. Thompson, Science 304. 1650 (2004).
W. S. Yun, J. J. Urban, Q. Gu, and H. Park, Nano Lett. 2, 447 ( 2002).
Y. Luo. I. Szafraniak, N. D. Zakharov, V. Nagarajan, M. Steinhart. R. B. Wehrspohn. J. H. Wendorff, R. Ramesh, and M, Alexe, Appl. Phys. Lett. 83, 440 (2003).
F. D. Morrison, L. Ramsay, and J. F. Scott, J. Phys.. Condens. Matter. 15, L527 (2003).
M. Alexe, D. Hesse, V. Schmidt, S. Senz, H. J. Fan, M. Zacharias, and U. Gösele, Appl. Phys. Lett. 89, 172907 (2006).
M. W. Chu. I. Szafraniak, R, Scholz, C. Harnagea, D. Hesse, M. Alexe, and U. Gösele, Nat. Mater. 3, 87 (2004).
Vc concerns near neighbour motion and is a concept distinct from the correlation length. In particular it does not diverge at the phase transition.
Ph. Ghosez, E. Cockayne, U. V. Waghmare, and K. M. Rabe, Phys. Rev. B 60, 836 (1999).
W. Zhong. D. Vanderbilt, and K. M. Rabe, Phys. Rev. Lett. 73, 1861 (1994).
A Veithen and Ph. Ghosez, Phys. Rev. B 71, 132101 (2005).
G. Geneste, E. Bousquet, J. Junquera, and Ph. Ghosez, Appl. Phys. Lett. 88, 112906 (2006).
A. Schilling. T. B. Adams. R. M. Bowman, J. M. Gregg, G. Catalan, and J. F. Scott. Phys. Rev. B 74, 024115 (2006).
C. Kittel, Phys. Rev. 70, 965 (1946).
S. K. Streiffer, J. A. Eastman, D. D. Fong, C. Thompson, A. Munkholm, M. V. Ramana Murry, O. Auciello, G. R. Bai, and G. B. Stephenson, Phys. Rev. Lett. 89, 067601 (2002).
J. Junquera and Ph. Ghosez, Nature 422, 506 (2003).
