Hostname: page-component-7b7567c8c-wxvwp Total loading time: 0 Render date: 2026-11-14T03:31:06.165Z Has data issue: false hasContentIssue false
  • English
  • Français

A Coupled Compressible and Polarizable Ionic Model Applied to Oxide Crystal Structures

Published online by Cambridge University Press:  16 February 2011

N. A. Marks,
S. Fabris and
M. W. Finnis
N. A. Marks
Affiliation:
Dept. of Maths & Physics, Queen's University of Belfast, Belfast BT7 INN, UK
S. Fabris
Affiliation:
Dept. of Maths & Physics, Queen's University of Belfast, Belfast BT7 INN, UK
M. W. Finnis
Affiliation:
Dept. of Maths & Physics, Queen's University of Belfast, Belfast BT7 INN, UK
Get access

Abstract

Compressible and polarizable ion models parametrized by ab initio calculations represent a promising technique for simulating challenging materials such as oxides. We present a new form of such a model in which the compression and polarization effects are coupled, and the anion-anion interaction is not fixed but dependent on the ion size and polarization. These two effects provide a more physically realistic description of a system, and significantly improve the predictive power of the method. Calculations on magnesium oxide show the elastic constants and other properties to be in good agreement with experiment. The new functional form is part of an ongoing project to develop an empirical model of zirconia, an important oxide for which a satisfactory model has yet to be determined.

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

[1] Fowler, P. W. and Madden, P. A., Phys. Rev. B 31, 5443 (1985).Google Scholar
[2] Parlinksi, K., Li, Z. Q. and Kawazoe, Y., Phys. Rev. Lett. 78, 4063 (1998); 81, 3298 (1998).Google Scholar
[3] Detraux, F., Ghosez, Ph. and Gonze, X., Phys. Rev. Lett. 81, 3297 (1998).Google Scholar
[4] Stapper, G., PhD Thesis, University of Stuttgart, 1998;Google Scholar
Stapper, G., Bernasconi, M., Nicoloso, N. and Parrinello, M., Phys. Rev. B, submitted. Google Scholar
[5] Wilson, M., Schönberger, U. and Finnis, M. W., Phys. Rev. B 54, 9147 (1996).Google Scholar
[6] Wheatley, R. J., Chem. Phys. Lett. 294, 487 (1998).Google Scholar
[7] Jemmer, P. (private communication).Google Scholar
[81 Wilson, M., Madden, P. A., Pyper, N. C. and Harding, J. H., J. Chem. Phys, 104, 8068 (1996).Google Scholar
[9] Tang, K. T. and Toennies, J. P., J. Chem. Phys. 80, 726 (1984).Google Scholar
[10] Pyper, N. C., J. Phys.: Condens. Mat. 8, 5509 (1996).Google Scholar
[11] Brent, R. P., Algorithms for minimization without derivatives, (Prentice Hall, 1973).Google Scholar
[12] We have consciously omitted from this comparison the MgO model recently proposed by , Rowley et al. in J. Chem. Phys. 108, 10209 (1998). Our basis for this omission is the questionable functional form used, an issue we shall address in a future publication.Google Scholar