Hostname: page-component-76fb5796d-45l2p Total loading time: 0 Render date: 2024-04-25T21:13:35.830Z Has data issue: false hasContentIssue false
  • English
  • Français

Studies of Large Lithium Clusters and their Vacancies with Highly Optimized Localized Orbitals

Published online by Cambridge University Press:  28 February 2011

Mark R. Pederson ,
Joseph G. Harrison  and
Barry M. Klein
Mark R. Pederson
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Code 4692, Washington D.C. 20375-5000
Joseph G. Harrison
Affiliation:
University of Alabama at Birmingham, Birmingham AL, 35294
Barry M. Klein
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Code 4692, Washington D.C. 20375-5000
Get access

Abstract

A first-principles local-density based algorithm which employs optimized Gaussian-type orbitals is used to carry out calculations on a large variety of lithium clusters consisting of one to twenty-seven atoms. Bulk moduli, bond lengths and cohesive energies for the isolated clusters are presented and the results are extrapolated so as to predict the bulk (BCC) cohesive energy as well. Vacancy formation energies and vacancy induced lattice relaxation are also presented for three BCC fragments and compared to the bulk experimental results. For our largest cluster, we obtain a vacancy formation energy of 0.36 eV which is in good agreement with the experimental result of 0.34 eV.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 153
Copyright
Copyright © Materials Research Society 1989

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

1. Pederson, M. R., Klein, B. M. and Broughton, J. Q., Phys. Rev. B 38, 3825 (1988); M. R. Pederson, Proc. of the 3rd International Conference on Supercomputing and Second World Supercomputing Exhibition, Vol I, 179 (1988).Google Scholar
2. Pederson, M. R., Harrison, J. G., Mehl, M. J. and Klein, B. M., Proc. of the 1988 World Materials Congress, Plenum Press.Google Scholar
3. Hohenberg, P. and Kohn, W., Phys. Rev. B 136, 864 (1964); W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).CrossRefGoogle Scholar
4. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
5.We use the parametrization of the Ceperley-Alder exchange-correlation potential du to Perdew, J. P. and Zunger, A., Phys. Rev. B 23, 5048 (1981).CrossRefGoogle Scholar
6. Lafon, E. E. and Lin, C. C., Phys. Rev. 152, 579 (1966).CrossRefGoogle Scholar
7. Kittel, C., Introduction of Solid State Physics, 5th Edition, (John Wiley and Sons Inc. 1976).Google Scholar
8.See Ref. 2 and references within.Google Scholar
9. Pederson, M. R. and Klein, B. M., Phys. Rev. B 37, 10319 (1988) and references within.Google Scholar
10. Jackson, K. A. and Lin, C. C., Phys. Rev. B 38, (1988).Google Scholar
11. Jansen, R. W. and Sankey, Otto K., Phys. Rev. 36, 6520 (1987).CrossRefGoogle Scholar
12. Feder, R., Phys. Rev. B 4, 828 (1970).CrossRefGoogle Scholar