Hostname: page-component-586b7cd67f-dsjbd Total loading time: 0 Render date: 2024-11-25T15:16:26.548Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab Initio Calculations of Response Properties Including the Electron-Hole Interaction

Published online by Cambridge University Press:  15 February 2011

Valerio Olevano ,
Stefan Albrecht  and
Lucia Reining
Valerio Olevano
Affiliation:
Laboratoire des Solides Irradiés, UMR 7642 CNRS - CEA, École Polytechnique, F-91128 Palaiseau, France Istituto Nazionale per la Fisica della Materia, Dipartimento di Fisica dell'Università di Roma “Tor Vergata”, Via della Ricerca Scientifica, 1-00133 Roma, Italy
Stefan Albrecht
Affiliation:
Laboratoire des Solides Irradiés, UMR 7642 CNRS - CEA, École Polytechnique, F-91128 Palaiseau, France
Lucia Reining
Affiliation:
Laboratoire des Solides Irradiés, UMR 7642 CNRS - CEA, École Polytechnique, F-91128 Palaiseau, France
Get access

Abstract

We discuss the current status of a computational approach which allows to evaluate the dielectric matrix, and hence electronic excitations like optical properties, including local field and excitonic effects. We introduce a recent numerical development which greatly reduces the use of memory in such type of calculations, and hence eliminates one of the bottlenecks for the application to complex systems. We present recent applications of the method, focusing our interest on insulating oxides.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 579: Symposium B – The Optical Properties of Materials , 1999 , 9
Copyright
Copyright © Materials Research Society 2000

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] Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).Google Scholar
[2] Hedin, L., Phys. Rev. A 139, 796 (1965).Google Scholar
[3] Hybertsen, M. S. and Louie, S. G., Phys. Rev. Lett. 55, 1418 (1985); Phys. Rev. B 34, 5390 (1986).Google Scholar
[4] Godby, R. W., Schliiter, M., and Sham, L. J., Phys. Rev. Lett. 56, 2415 (1986); Phys. Rev. B 37, 10159 (1988).Google Scholar
[5] Hanke, W. and Sham, L. J., Phys. Rev. Lett. 43, 387 (1979); Phys. Rev. B 21, 4656 (1980).Google Scholar
[6] Onida, G., Reining, L., Godby, R. W., Sole, R. Del, and Andreoni, W., Phys. Rev. Lett. 75, 818 (1995).Google Scholar
[7] Albrecht, S., Onida, G., and Reining, L., Phys. Rev. B 55, 10278 (1997).Google Scholar
[8] Albrecht, S., Reining, L., Sole, R. Del, and Onida, G., Phys. Rev. Lett. 80, 4510 (1998).Google Scholar
[9] Benedict, L. X., Shirley, E. L., and Bohn, R. B., Phys. Rev. B 57, R9385 (1998).Google Scholar
[10] Benedict, L. X., Shirley, E. L., and Bohn, R. B., Phys. Rev. Lett. 80, 4515 (1998).Google Scholar
[11] Rohlfing, M. and Louie, S. G., Phys. Rev. Lett. 80, 3320 (1998).Google Scholar
[12] Benedict, L. X. and Shirley, E. L., Phys. Rev. B 59, 5441 (1999).Google Scholar
[13] Rohlfing, M. and Louie, S. G., Phys. Rev. Lett. 81, 2312 (1998); Phys. Rev. Lett. 82, 1959 (1999).Google Scholar
[14] Hanke, W. and Sham, L. J., Phys. Rev. B 12, 4501 (1975); R. Del Sole and E. Fiorino, Phys. Rev. B 29, 4631 (1984).Google Scholar
[15] Strinati, G., Phys. Rev. Lett. 49, 1519 (1982); Phys. Rev. B 29, 5718 (1984).Google Scholar
[16] Bechstedt, F., Tenelsen, K., Adolph, B., and Sole, R. Del, Phys. Rev. Lett. 78, 1528 (1997).Google Scholar
[17] Monkhorst, H. J. and Pack, J. D., Phys. Rev. B 13, 5188 (1976).Google Scholar
[18] Albrecht, S., Reining, L., Onida, G., Olevano, V., and Sole, R. Del, Phys. Rev. Lett. 83, 3971 (1999).Google Scholar
[19] Lautenschlager, P., Garriga, M., Vifia, L., and Cardona, M., Phys. Rev. B 36, 4821 (1987).Google Scholar
[20] Rohlfing, M. and Louie, S. G., in Electron Correlations and Materials Properties, edited by. Gonis, A., Kioussis, N., and Ciftan, M. (Kluwer Academic/Plenum, New York, 1999), p. 309.Google Scholar
[21] Haydock, R., Comput. Phys. Commun. 20, 11 (1980).Google Scholar
[22] Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991).Google Scholar
[23] Schoenberger, U. and Aryasetiawan, F., Phys. Rev. B 52, 8788 (1995).Google Scholar
[24] Shirley, E. L., Phys. Rev. B 58, 9579 (1998).Google Scholar
[25] Roessler, D. M. and Walker, W. C., Phys. Rev. 159, 733 (1967).Google Scholar
[26] In order to discuss the remaining discrepancies, we would have to converge the spectrum better. especially what the BZ sampling is concerned. This is however beyond the scope of this work.Google Scholar
[27] Noda, K., Ishii, Y., Ohno, H., Watanabe, H., and Matsui, H., Adv. Ceram. Mater. 25, 155 (1989): N. M. Masaki, K. Noda, H. Watanabe, R. G. Clemmer, and G. W. Hollenberg, J. Nucl. Mater. 212-215, 908 (1994); F. Beuneu and P. Vajda, Phys. Rev. Lett. 76, 4544 (1996); F. Beuneu, P. Vajda, and 0. J. Zogal, Colloids and Surfaces A 158, 83 (1999); K. Uchida, K. Noda, T. Tanifuji, S. Nasu, T. Kirihara, and A. Kikuchi, Phys. Stat. Sol. (a) 58, 557 (1980); L. Liu, V. E. Henrich, W. P. Ellis, and I. Shindo, Phys. Rev. B 54, 2236 (1996); T. Osaka and 1. Shindo, Solid State Commun. 51, 421 (1984).Google Scholar
[28] Ishii, Y., Murakami, J., and Itoh, M., J. of the Physical Society of Japan 68, 696 (1999).Google Scholar
[29] Rauch, W., Z. Phys. 116, 652 (1940).Google Scholar