Hostname: page-component-cd9895bd7-7cvxr Total loading time: 0 Render date: 2024-12-21T15:35:12.666Z Has data issue: false hasContentIssue false
  • English
  • Français

Electronic Structure of Boron and Boron-Rich Borides

Published online by Cambridge University Press:  25 February 2011

Alfred C. Switendick
Alfred C. Switendick*
Affiliation:
Solid State Theory Division 1151, Sandia National Laboratories, P. 0. Box 5800, Albuquerque, NM 87185
Get access

Abstract

I have calculated the electronic structure of cubic B12 and B12 P2 using the linear augmented plane wave method. These calculations are selfconsistent and include calculation of the total energy. Within the strict muffin tin approximation (spheres centered only on atomic positionsconstant potential otherwise) these systems are unbound with respect to the atomic constituents. Using interstitial spheres, up to 77% of the unit cell can easily be filled to yield much more reasonable total energies. Although the improvement in the total energy is significant upon including the interstitial spheres, the band structure and densities of states are not significantly changed. Similarly, the real atomic charge distributions (B, P) are little changed, while the interstitial distribution does change to reflect the additional freedom provided by the interstitial spheres. Results including the rhombohedral and icosohedral distortions in both systems are discussed. Gaps are found to open up in the alpha rhombohedral boron and in the B12 P2 systems as are observed experimentally.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 97: Symposium I – Novel Refractory Semiconductors , 1987 , 45
Copyright
Copyright © Materials Research Society 1987

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. Switendick, A. C. in Boron-Rich Solids edited by Emin, D., Aselage, T., Beckel, C. L., Howard, I. A. and Wood, C., AIP Conference Proccedings 140 (American Institute of Physics, New York,1986) p260.Google Scholar
2. Longuet-Higgins, H. C., Roberts, M. deV., Proc. Roy. Soc. (London), A224 336 (1954).Google Scholar
3. H..Longuet-Higgins, C., Roberts, M. deV., Proc. Roy. Soc. (London), A230 110 (1955).Google Scholar
4. Lipscomb, W. N., Britton, D., J. Chem. Phys 33,275(1960).Google Scholar
5. Slack, G. A., McNelly, T. F., Taft, E. A., J. Phys. Chem Solids 44,1009(1983).Google Scholar
6. Morosin, B., Mullendore, A. W., Emin, D., Slack, G. A. in Boron-Rich Solids edited by Emin, D., Aselage, T., Beckel, C. L., Howard, I. A. and Wood, C., AIP Conference Proccedings 140 (American Institute of Physics, New York,1986) p70.Google Scholar
7. Horn, F. H., J. Appl. Phys. 30,1611(1959).Google Scholar
8. Domashovskaya, E. P., Solojev, N. E., Terekhov, V. A., Ugai, Ya. A., J. Less Common Met. 47, 189(1976).Google Scholar
9. Sham, L. J., Schlüter, M., Phys. Rev. B 32, 3883(1985).Google Scholar
10. Bambakidis, G., Wagner, R. P., J. Phys. Chem Solids 42,1023(1981).Google Scholar
11 Schilfgaarde, M. van, Harrison, W. A., J. Phys. Chem. Solids 46, 1093(1985).Google Scholar
12. Moruzzi, V. L., Williams, A. R., Janak, J. F., Phys. Rev. B 15, 2854(1977) see footnote 11.Google Scholar