Hostname: page-component-84b7d79bbc-tsvsl Total loading time: 0 Render date: 2024-07-26T06:21:10.257Z Has data issue: false hasContentIssue false
  • English
  • Français

Can Polar Interface Energies be Calculated by Means of Supercells?

Published online by Cambridge University Press:  25 February 2011

W. R. L. Lambrecht ,
C. Amador  and
B. Segall
W. R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
C. Amador
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
B. Segall
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
Get access

Abstract

Two problems associated with the calculation of polar interface energies in semiconductors or insulators are discussed: (1) the stoichiometry of the associated interface region, and (2) the impossibility of constructing a supercell with two equivalent interfaces in certain cases. An approach for calculating the energy of a single interface is introduced. It utilizes local quantities obtained from supercell calcualtions and the electrostatic energy of the isolated single interface. Results are presented for GaAs inversion domain boundaries and NaCl antiphase boundaries. The problem associated with charge transfer between two different interfaces is discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 381
Copyright
Copyright © Materials Research Society 1992

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.)

References

REFERENCES

1. Gibbs, J. W. Trans. Conn. Acad., III, 108 (1876); ibid. 343 (1878), in The Collected Works of J. Willard Gibbs, Vol. I, (Yale University Press, New Haven 1948). See particularly p. 219 and following.Google Scholar
2. Andersen, O. K., Phys. Rev. B 12, 3060 (1975); O. K. Andersen, O. Jepsen, and M. Sob, in Electronic Band Structure and its Applications, edited by M. Yussouff, (Springer, Heidelberg, 1987).Google Scholar
3. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).CrossRefGoogle Scholar
4. Lambrecht, W. R. L. and Andersen, O. K., Surf. Sci. 178, 256 (1986); and unpublished.Google Scholar
5. Skriver, H. L. and Rosengaard, N. M., Phys. Rev. B 43, 9538, (1991).Google Scholar
6. Lambrecht, W. R. L., Lee, C. H., Methfessel, M., Schilfgaarde, M. van, Amador, C., and Segall, B., in Defects in Materials, edited by Bristowe, P. D., Epperson, J. E., Griffith, J. E., and Liliental-Weber, Z., Mat. Res. Soc. Symp. Proc., Vol. 209, (MRS, Pittsburgh, 1991), p. 667.Google Scholar
7. Lambrecht, W. R. L., Amador, C., and Segall, B., submitted to Phys. Rev. Lett. 1991)Google Scholar
8. Chetty, N. and Martin, R. M., Phys. Rev. B 44, 5568, (1991).Google Scholar
9. Qian, G.-X., Martin, R. M., and Chadi, D. J., Phys. Rev. B 38, 7649, (1989).Google Scholar
10. Tosi, M. P., in Solid State Physics, Advances in Research and Applications, edited by Seitz, F. and Turnbull, D., (Academic, New York 1964), Vol. 16, p. 1. (See particularly the Appendices)Google Scholar
11. The Ga fcc and As sc energies were used as “standard” chemical potentials. With the total energy of GaAs they give a AHf of -0.71 eV/cell, which is in good agreement with the experimental value of -0.74 eV/cell.Google Scholar