Advances in first-principles studies of transducer materials

Ferroelectrics

Volumn 333, Issue , 2006, Pages 69-78

  Asthagiri, A ^a,b   Wu, Z ^a   Choudhury, N ^a,c   Cohen, R E ^a  

^a GEOPHYSICAL LABORATORY   (United States)

^b J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

^c BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

Exchange; Ferroelectrics; First principles; Lattice dynamics; Linear response; Molecular dynamics; PbTiO3; PMN; Relaxors; Shell model

Indexed keywords

GROUND STATE; HIGH PRESSURE EFFECTS; LATTICE VIBRATIONS; MOLECULAR DYNAMICS; PHASE DIAGRAMS; PHASE TRANSITIONS; PIEZOELECTRICITY; TRANSDUCERS;

EXCHANGE; FIRST-PRINCIPLES; LINEAR RESPONSE; PBTIO3; PMN; RELAXORS; SHELL MODEL;

FERROELECTRIC MATERIALS;

EID: 33747040818     PISSN: 00150193     EISSN: 15635112     Source Type: Conference Proceeding    
DOI: 10.1080/00150190600695750     Document Type: Conference Paper

References (23)

1. S.E. Park and T. R. Shrout, Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals. Journal of Applied Physics 82, 1804-1811 (1997).
2. Ye Z.G., Relaxor Ferroelectric Complex Perovskites: Structure, Properties and Phase Transitions. Key Engineering Materials 155-156, 81-122 (1998).
3. H. Fu and R.E. Cohen, Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics. Nature 403, 281-283 (2000).
4. R. Blinc and R. Pire, Spherical random-bond-random-field model of relaxor ferroelectrics. Phys. Rev. B 60, 13470-13478 (1999).
5. A. A. Bokov and Z. G. Ye, Recent progress in relaxor ferroelectrics with perovskite structure. J. Mater. Sci. (in press)).
6. N. Choudhury, Z. G. Wu, E. J. Walter, and R. E. Cohen, Ab initio linear response and frozen phonons for the relaxor PbMg1/3Nb2/3O3. Phys. Rev. B 71, 125134 (2005);
7. N. Choudhury, R. E. Cohen, and E. J. Walter, First principles studies of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3). Computational Materials Science in press (2005).
8. 3. Phys. Rev. B 70, 134110 (2004).
9. 3. Phys. Rev. Lett. 95, 37601 (2005).
10. M. Sepliarsky, S. Phillpot, D. Wolf, M. Stachiotti, and R. Migoni, Atomic-level simulation of ferroelectricity in perovskite solid solutions. Appl. Phys. Lett. 76, 3986-3988 (2000).
11. M. Sepliarsky and R. E. Cohen, Development of a shell model potential for molecular dynamics for PbTiO3 by fitting first-principles results, in Fundamental Physics of Ferroelectrics 2002, R. E. Cohen, Editor. AIP: Melville, NY (2002). p. 36-44.
12. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 77: The Art of Scientific Computing. New York: Cambridge University Press (1992).
13. DL_POLY is a parallel molecular dynamics simulation package developed at Darebury Laboratory by W. Smith and T. R. Forester under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5) and the Advanced Research Computing Group (ARCG) at Daresbury Laboratory. The package is the property of Daresbury Laboratory. http://www.cse.clrc.ac.uk/msi/software/DL_POLY/
14. 3. Phys. Rev. B 28 (1983).
15. 3 (PMN)-based relaxor ferroelectrics. Journal of the American Ceramic Society, 83, 119-123 (2000).
16. 3 using neutron pair distribution function analysis. Phys. Rev. Lett. 94, 147602 (2005).
17. J. Kreisel, B. Dkhil, P. Bouvier, and J. M. Kiat, Effect of high pressure on relaxor ferroelectrics. Physical Review B 65, 172101 (2002).
18. 3. Phys. Rev. B 66, 054104 (2002).
19. 3. Phys. Rev. B 65, 4101 (2002).
20. D. Vanderbilt and M. H. Cohen, Monoclinic and triclinic phases in higher-order Devonshire theory. Phys. Rev. B 63, 94108-94117 (2001).
21. Z. Wu and R. E. Cohen, Generalized Gradient Approximation Made More Accurate for Solids. http://xxx.lanl.gov/abs/cond-mat/0508004.
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
23. Z. Wu, R. E. Cohen, and D. J. Singh, Comparing the weighted density approximation with the LDA and GGA for ground state properties of ferroelectric perovskites. Phys. Rev. B 70, 104112 (2004).