Hostname: page-component-cd9895bd7-q99xh Total loading time: 0 Render date: 2024-12-27T02:01:02.935Z Has data issue: false hasContentIssue false
  • English
  • Français

Band Structure and Electronic Properties of Lithium Phosphide Li3P

Published online by Cambridge University Press:  28 February 2011

Max Seel  and
Ravi Pandey
Max Seel
Affiliation:
Department of Physics, Michigan Technological University, Houghton, MI 49931-1295
Ravi Pandey
Affiliation:
Department of Physics, Michigan Technological University, Houghton, MI 49931-1295
Get access

Abstract

Ab initio Hartree-Fock band structure calculations have been performed to study the electronic structure of Li3P in the hexagonal P6/mmm crystal structure. The total energy, band structure, density of states, and charge densities are computed. The band structure is very similar to that calculated for lithium nitride with a small indirect gap between Γ and K of 2 eV. However, the charge distribution in Li 3P is more anisotropic with a greater ionicity in the x-y plane compared to the c direction. This is also supported by a large calculated core level split of 6.5 eV of the Li ls core bands.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 210: Symposium L – Solid State Ionics II , 1990 , 155
Copyright
Copyright © Materials Research Society 1991

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

1. Nazri, G., Solid State Ionics 34, 97 (1989).CrossRefGoogle Scholar
2. Rabenau, A., in Festkorperprobleme (Advances in Solid State Physics), edited by Treusch, J. (Vieweg, Braunschweig, 1978), Vol. XVIII, p.77.Google Scholar
3. Nazri, G., Mater. Res. Soc. Symp. Proc. 135, 117 (1989).CrossRefGoogle Scholar
4. Kerker, G., Phys. Rev. B 23, 6312 (1981).CrossRefGoogle Scholar
5. Dovesi, R., Pisani, C., Ricca, F., Roetti, C., and Saunders, V.P., Phys. Rev. B 30, 972 (1984).CrossRefGoogle Scholar
6. Wolf, M.L., Walker, J.R., and Catlow, C.R.A., J. Phys. C 17, 6623 (1984).CrossRefGoogle Scholar
7. Goodenough, J.B., Proc. Roy. Soc. (London) A 393, 215 (1984).Google Scholar
8. Seel, M. and Pandey, R., Phys. Rev. B (to be submitted).Google Scholar
9. Dovesi, R., Pisani, C., Roetti, C., CausA, M., and Saunders, V.R., QCPE 577 (1989).Google Scholar
10. Pisani, C., Dovesi, R., and Roetti, C., Hartree-Fock ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry Vol. 48 (Springer, Heidelberg, 1988).CrossRefGoogle Scholar
11. Huzinaga, S., Gaussian Basis Sets for Molecular Calculations (Elsevier, Amsterdam, 1984).Google Scholar
12. Our recalculated HF band structure of lithium nitride agrees with Kerker's pseudopotential calculation /4/. Employing the same basis as Dovesi et al. /5/ we reproduce Dovesi's virtual bands, but not the occupied portion of the band structure. Something might have gone wrong in Dovesi's plot of the occupied valence bands.Google Scholar