Hostname: page-component-586b7cd67f-l7hp2 Total loading time: 0 Render date: 2024-11-29T07:49:41.552Z Has data issue: false hasContentIssue false
  • English
  • Français

Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials

Published online by Cambridge University Press:  26 February 2011

John E Klepeis
John E Klepeis*
Affiliation:
[email protected], Lawrence Livermore National Lab, Mailstop L-45, Livermore, CA, 94551, United States
Get access

Abstract

The purpose of this paper is to provide an introduction for non-experts to first-principles electronic structure methods that are widely used in the field of condensed-matter physics, including applications to actinide materials. The methods I describe are based on density functional theory (DFT) within the local density approximation (LDA) and the generalized gradient approximation (GGA). In addition to explaining the meaning of this terminology I also describe the underlying theory itself in some detail in order to enable a better understanding of the relative strengths and weaknesses of the methods. I briefly mention some particular numerical implementations of DFT, including the linear muffin-tin orbital (LMTO), linear augmented plane wave (LAPW), and pseudopotential methods, as well as general methodologies that go beyond DFT and specifically address some of the weaknesses of the theory. The last third of the paper is devoted to a few selected applications that illustrate the ideas discussed in the first two-thirds. In particular, I conclude by addressing the current controversy regarding magnetic DFT calculations for actinide materials. Throughout this paper particular emphasis is placed on providing the appropriate background to enable the non-expert to gain a better appreciation of the application of first-principles electronic structure methods to the study of actinide and other materials.

Keywords

electronic structuresimulationactinide
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 893: Symposium JJ – Actinides 2005 – Basic Science, Applications and Technology , 2005 , 0893-JJ01-01
Copyright
Copyright © Materials Research Society 2006

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. Martin, R. M., Electronic structure: Basic theory and practical methods, (Cambridge University Press, Cambridge, 2004).Google Scholar
2. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964).10.1103/PhysRev.136.B864Google Scholar
3. Kohn, W. and Sham, L. J., Phys. Rev. 140, A1133 (1965).Google Scholar
4. Yin, M. T. and Cohen, M. L., Phys. Rev. B 26, 5668 (1982).10.1103/PhysRevB.26.5668Google Scholar
5. Söderlind, P. and Landa, A., Phys. Rev. B 72, 024109 (2005).Google Scholar
6. Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980).Google Scholar
7. Aulber, W. G., Jonsson, L., and Wilkins, J. W., Solid State Physics 54, 1 (2000).Google Scholar
8. Benedict, L. X. and Shirley, E. L., Phys. Rev. B 59, 5441 (1999).Google Scholar
9. Kotliar, G. and Vollhardt, D., Physics Today 57(3), 53 (2004);10.1063/1.1712502Google Scholar
Georges, A., Kotliar, G., Krauth, W., and Rozenberg, M. J., Rev. Mod. Phys. 68, 13 (1996).Google Scholar
10. Held, K., McMahan, A. K., and Scalettar, R. T., Phys. Rev. Lett. 87, 276404 (2001).Google Scholar
11. Dai, X., Savrasov, S. Y., Kotliar, G., Migliori, A., Ledbetter, H., and Abrahams, E., Science 300, 953 (2003).Google Scholar
12. Hood, R. Q. and Yang, L. H., unpublished.Google Scholar
13. Johnson, D. D., Nicholson, D. M., Pinski, F. J., Gyorffy, B. L., and Stocks, G. M., Phys. Rev. B 41, 9701 (1990).Google Scholar
14. Landa, A., Söderlind, P., Ruban, A., Vitos, L., and Pourovskii, L., Phys. Rev. B 70, 224210 (2004).Google Scholar
15. Söderlind, P. and Sadigh, B., Phys. Rev. Lett. 92, 185702 (2004).10.1103/PhysRevLett.92.185702Google Scholar