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Dielectric Polarization of Materials: A Modern View

Published online by Cambridge University Press:  21 March 2011

Raffaele Resta
Raffaele Resta*
Affiliation:
Istituto Nazionale di Fisica della Materia (INFM) and Dipartimento di Fisica Teorica, Universitá di Trieste, I-34014 Trieste, Italy; Max-Planck-Institut für Festkörperforschung, D-70506 Stuttgart, Germany
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Abstract

The concept of macroscopic polarization is the basic one in the electrostatics of dielectric materials: but for many years this concept has evaded even a precise microscopic definition, and has severely challenged quantum-mechanical calculations. This concept has undergone a genuine revolution in recent years (1992 onwards). It is now pretty clear that—contrary to a widespread incorrect belief—macroscopic polarization has nothing to do with the periodic charge distribution of the polarized crystal: the former is essentially a property of the phase of the electronic wavefunction, while the latter is a property of its modulus. An outline of the modern viewpoint is presented. Experiments invariably address polarization derivatives (permittivity, piezoelectricity, pyroelectricity,…) or polarization differences (ferroelectricity), and these differences are measured as an integrated electrical current. The modern theory addresses this same current, which is dominated by the phase of the electronic wavefunctions. First-principle calculations based on this theory are in spectacular agreement with experiments, and provide thorough understanding of the behavior of dielectric materials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA6.1
Copyright
Copyright © Materials Research Society 2001

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References

REFERENCES

1. Landau, L. D. and Lifshitz, E. M., Electrodynamics of Continuous Media (Pergamon Press, Oxford, 1984).Google Scholar
2. Kittel, C., Introduction to Solid State Physics, 7th. edition (Wiley, New York, 1996).Google Scholar
3. Ashcroft, N. W. and Mermin, N. D., Solid State Physics (Saunders, Philadelphia, 1976).Google Scholar
4. Martin, R. M., Phys. Rev. B 9, 1998 (1974).Google Scholar
5. Resta, R., Ferroelectrics 136, 51 (1992).Google Scholar
6. Resta, R., Europhys. Lett. 22, 133 (1993).Google Scholar
7. Resta, R., Rev. Mod. Phys. 66, 899 (1994).Google Scholar
8. King-Smith, R. D. and Vanderbilt, D., Phys. Rev. B 47, 1651 (1993).Google Scholar
9. Berry, M. V., Proc. Roy. Soc. Lond. A 392, 45 (1984).Google Scholar
10. Geometric Phases in Physics, edited by Shapere, A. and Wilczek, F. (World Scientific, Singapore, 1989).Google Scholar
11. Resta, R., J. Phys.: Condens. Matter 12, R107 (2000).Google Scholar
12. Resta, R., Posternak, M., and Baldereschi, A., Phys. Rev. Lett. 70, 1010 (1993).Google Scholar
13. Resta, R., Int. J. Quantum Chem. 75, 599 (1999).Google Scholar
14. Resta, R., in: Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, Lecture Notes in Chemistry, Vol 67, edited by Pisani, C. (Springer, Berlin, 1996), p. 273.Google Scholar
15. Martin, R. M. and Ortíz, G., Solid State Commun. 102, 121 (1997).Google Scholar
16. Resta, R., Europhysics News 28, 18 (1997).Google Scholar
17. See several papers in the most recent proceedings of the Workshops on “First-Principles Calculations for Ferroelectrics”: Ferroelectrics 164 (1995); Ferroelectrics 194 (1997); Am. Inst. Phys. Conf. Proc. 436, R. E. Cohen ed. (1998); Am. Inst. Phys. Conf. Proc. 535, R. E. Cohen and K. Rabe eds. (2000).Google Scholar
18. Martin, R. M., Phys. Rev. B 5, 1607 (1972).Google Scholar
19. Born, M. and Huang, K., Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1954).Google Scholar
20. Ghosez, Ph., Michenaud, J.-P., and Gonze, X., Phys. Rev. B 58, 6224 (1998).Google Scholar
21. Lines, M. E. and Glass, A. M., Principles and Applications of Ferroelectrics and Related Materials (Clarendon Press, Oxford, 1977).Google Scholar
22. Theory of the Inhomogeneous Electron Gas, edited by Lundqvist, S. and March, N. H. (Plenum, New York, 1983).Google Scholar
23. Nenciu, R., Rev. Mod. Phys. 63, 91 (1991).Google Scholar
24. Nunes, R. W. and Vanderbilt, D., Phys. Rev. Lett. 73, 712 (1994).Google Scholar
25. Corso, A. Dal and Mauri, F., Phys. Rev. B 50, 5756 (1994).Google Scholar
26. Fernàndez, P., Corso, A. Dal, and Baldereschi, A., Phys. Rev. B 58, R7480 (1998).Google Scholar
27. Nunes, R. W. and Gonze, X., Phys. Rev. B, in press; preprint cond-mat/0101344.Google Scholar
28. Baroni, S. and Resta, R., Phys. Rev. B 33, 7017 (1986).Google Scholar
29. Corso, A. Dal, Baroni, S., and Resta, R., Phys. Rev. B 49, 5323 (1994).Google Scholar
30. Baroni, S., Gironcoli, S. de, Corso, A. Dal, and Giannozzi, P., Rev. Mod. Phys., in press; preprint cond-mat/0012092.Google Scholar
31. Gironcoli, S. de, Baroni, S., and Resta, R., Phys. Rev. Lett. 62, 2853 (1989).Google Scholar
32. We address the purely electronic component of dielectric screening, at clamped ions. In solid state textbooks, εμ is usually referred to as the /static high-frequency” dielectric constant: this means measured at frequencies much higher than the lattice vibrations, and much lower than electronic excitations.Google Scholar