Skip to main content Accessibility help
×
Home

Relativistic Effects on the Equation-of-State of the Light Actinides

  • Alexander Landa (a1) and Per Söderlind (a2)

Abstract

The effect of the relativistic spin-orbit (SO)interaction on the bonding in the early actinides has been investigated by means of electronic-structure calculations. Specifically, the equation of state (EOS) for the face-centered cubic (fcc) model systems of these metals has been calculated from the first-principles density-functional (DFT) theory. Traditionally, the SO interaction in electronic-structure methods is implemented as a perturbation to the Hamiltonian that is solved for basis functions that explicitly do not depend on SO coupling. Here this approximation is shown to compare well with the fully relativistic Dirac treatment. It is further shown that SO coupling has a gradually increasing effect on the EOS as one proceeds through the actinides and the effect is diminished as density increases.

Copyright

References

Hide All
1. Brooks, M.S.S., J. Phys. F 13, 103 (1983).
2. Wills, J.M. and Eriksson, O., Phys. Rev. B 45, 13879 (1992).
3. Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).
4. Söderlind, P., Eriksson, O., Johansson, B., and Wills, J.M., Phys. Rev. B 50, 7291 (1994).
5. Söderlind, P., Nordström, L., Yongming, L., and Johansson, B., Phys. Rev. B 42, 4544 (1990).
6. Andersen, O.K., Phys. Rev. B12, 3060 (1975).
7. Nordström, L., Wills, J.M., Andersson, P.H., Söderlind, P., and Eriksson, O., Phys. Rev. B 63, 035103 (2000).
8. Söderlind, P., Europhys. Lett. 55, 525 (2001).
9. Wills, J.M., Eriksson, O., Alouani, M., and Price, D.L., in Electronic Structure and Physical Properties of Solids, edited by Dreysse, H. (Springer-Verlag, Berlin, 1998), pp. 148167.
10. Vitos, L., in Recent Research and Development in Physics, (Transworld Research Network Publisher, Trivandrum, 2004), 5, pp. 103140.
11. Pourovskii, L.V., Ruban, A.V., Vitos, L., Ebert, H., Johansson, B., and Abrikosov, I.A., Phys. Rev. B 71, 094415 (2005).
12. Murnaghan, F.D., Proc. Natl. Acad. Sci. USA 30, 244 (1944).

Keywords

Related content

Powered by UNSILO

Relativistic Effects on the Equation-of-State of the Light Actinides

  • Alexander Landa (a1) and Per Söderlind (a2)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed.