Hostname: page-component-cd9895bd7-lnqnp Total loading time: 0 Render date: 2024-12-27T02:16:44.831Z Has data issue: false hasContentIssue false
  • English
  • Français

Extended Huckel electronic calculations for PrFe4P12

Published online by Cambridge University Press:  01 February 2011

D. H. Galvan  and
J. C. Samaniego
D. H. Galvan
Affiliation:
Reyna Centro de Ciencias de la Materia Condensada-UNAM, Apartado Postal 2681, CP 22800, Ensenada B. C., México
J. C. Samaniego
Affiliation:
Reyna Centro de Ciencias de la Materia Condensada-UNAM, Apartado Postal 2681, CP 22800, Ensenada B. C., México
Get access

Abstract

Electronic structure calculations were performed on PrFe4P12 filled skutterudite, in order to provide more information regarding its properties. The energy bands yielded information regarding the metallic behavior as well as a mini gap of 0.02 eV. Total and projected Density of States (DOS) yielded information for the existence of a hybridization between Pr -f, Fe -d and P -p orbitals. Hence, this compound could be considered a likely candidate as a thermoelectric compound.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 793: Symposium S – Thermoelectric Materials 2003 - Research and Applications , 2003 , S8.17
Copyright
Copyright © Materials Research Society 2004

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] Jeitschko, W., Braun, D. J., Acta Cryst., B33 (1977) 3401.Google Scholar
[2] Meisner, G. P., Torikachvili, M. S., Yang, K. N., Maple, M. B. and Guertin, R. P., J. Appl. Phys. 55 (1985) 3073.Google Scholar
[3] Meisner, G. P., Stewart, G. R., Torikachvili, M. S. and Maple, M. B., in Proc. LT-17, eds. Eckern, U., Schmid, A., Weber, W. and Wuhl, H. (Elsevier, Amsterdam, 1984) p. 711.Google Scholar
[4] Shirotani, I., Uchiumi, T., Ohno, K., Sekine, C., Nakazawa, Y., Kadona, K., Todo, S. and Yagi, T., Phys. Rev. B 56, (1997) 7866.Google Scholar
[5] Danebrock, M. E., Evers, C. B. H. and Jeitschko, W., J. Phys. Chem. Solids 57, (1996) 381.Google Scholar
[6] Meisner, G. P., Torikachvili, M. S., Yang, K. N., Maple, M. B. and Guertin, R. P., J. Appl. Phys. 57, (1985) 3037.Google Scholar
[7] Morelli, D. T. and Meisner, G. P., J. Appl. Phys. 77, (1995) 3777.Google Scholar
[8] Maple, M. P., Dilley, N. R., Gajewski, D. A., Bauer, E. D., Freeman, E. J., Chau, R., Mandrus, D. and Seles, B. C., Physica B 259–261, (1999) 8.Google Scholar
[9] Takeda, N. and Ishikawa, M., Physica B 259–261, (1999) 92.Google Scholar
[10] Sekine, C., Uchiumi, T., Shiratani, I. and Yagi, T., Phys. Rev. Lett. 79, (1997) 3218.Google Scholar
[11] Nolas, G. S., Slack, G. A., Morelli, D. T., Tritt, T. M. and Ehrlich, A. C., J. Appl. Phys. 79, (1996) 4002.Google Scholar
[12] Whangbo, M.-H. and Hoffmann, R., J. Am. Chem. Soc. 100, (1978) 6093.Google Scholar
[13] Hoffmann, R., J. Chem. Phys. 39, (1963) 1397.Google Scholar
[14] Landrum, G. A., the YAeHMOP package is a freely available on www at: http://overlap.chem.Cornell.edu:8080/yaehmop.html Google Scholar
[15] F-orbitals are included in the calculations as a version 3.x, using W. V. Glassey's routine (to be published).Google Scholar
[16] Galvan, D. H., J. Mat. Sci. Lett. 17, (1998) 805.Google Scholar
[17] Leithe-Jasper, A., Kaczorowski, D., Rogl, P., Bogner, J., Reissner, M., Steiner, W., Wiesinger, G. and Godart, C., Solid State Commun. 109, (1999) 395.Google Scholar
[18] Alvarez, S., Table of parameters for Extended Huckel calculations, Universitat de Barcelona, 1993.Google Scholar
[19] Dordevic, S. V., Dilley, N. R., Maple, M. B., Basov, D. N., Phys. Rev. Lett. 86, (2001) 684.Google Scholar