Hostname: page-component-78c5997874-m6dg7 Total loading time: 0 Render date: 2024-11-13T02:24:14.681Z Has data issue: false hasContentIssue false
  • English
  • Français

Pseudoatomic Orbital Compact Basis Sets: Applications to Metallic Systems

Published online by Cambridge University Press:  28 February 2011

Robert W. Jansen  and
B. H. Klein
Robert W. Jansen
Affiliation:
Naval Research Laboratory, Complex Systems Theory Branch, Washington D.C. 20375-5000, USA
B. H. Klein
Affiliation:
Naval Research Laboratory, Complex Systems Theory Branch, Washington D.C. 20375-5000, USA
Get access

Abstract

A self-consistent orbital-based scheme is applied to metallic systems and is found to be efficient for these materials. The technique uses the local density approximation in the pseudopotential framework, but replaces the planewave basis by a basis pseudoatomic orbitals constructed directly from the pseudoatoms. Free electron-like wavefunction components are handled by orthogonalizing the orbital basis to a few low energy planewaves as needed for good eigenvalue and total energy convergence. The method is fast and versatile enough to be used for a variety of problems. Applications to bulk bandstructures, total energies, and forces in Al and Nb are presented.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 13
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. Louie, S.G., Ho, K.-M., and Cohen, M.L., Phys. Rev. B 19, 1774 (1978); J.R. Chelikowsky and S.G. Louie, Phys. Rev. B 29, 3470 (1984).CrossRefGoogle Scholar
2. Jansen, R.W. and Sankey, O.F., Phys. Rev. B 36, 6520 (1987).CrossRefGoogle Scholar
3. Jansen, R.W. and Sankey, O.F., Solid State Commun. 64, 197 (1987); ibid., J. Appl. Phys., 64, 2415 (1988); O.F. Sankey and R.W. Jansen, J. Vac. Sci. Technol., B A, 1240 (1988).Google Scholar
4. Hamann, D., Schluter, M., and Chiang, C., Phys. Rev. Lett. 43, 1494 (1979).CrossRefGoogle Scholar
5. Bachelet, G. B., Hamann, D. R., and Schluter, M., Phys. Rev. B 26, 4199 (1982).Google Scholar
6. Perdew, J. and Zunger, A., Phys. Rev. B 23, 5048 (1981).Google Scholar
7. Ceperley, D. M. and Alder, G. J., Phys. Rev. Lett. 45, 566 (1980).CrossRefGoogle Scholar
8. Ihm, J., Zunger, A., and Cohen, M. L., J. Phys. C 12, 4409 (1979).Google Scholar
9. Fu, C.-L. and Ho, K.-M., Phys. Rev. B 28, 5480 (1983)Google Scholar
10. Ashcroft, N. W. and Mermin, N. D., Solid State Physics (Holt, Rinehart and Winston, Saunders College, Philadelphia, PA, 1976)Google Scholar
11. Kittel, C., Introduction to Solid State Physics (John Wiley and Sons,New York,1976)Google Scholar