Electronic and optical properties of red HgI{sub 2}
- Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530 S-751 21, Uppsala (Sweden)
- Department of Physics, University of Roorkee, Roorkee-247 667 (India)
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States)
Within the local-density approximation we have used the linear muffin-tin orbital method, without geometrical approximations, to calculate the electronic structure of red HgI{sub 2}. Using the self-consistent potential we have calculated the energy bands and from these derived the anisotropic frequency-dependent dielectric function and the reflectivity spectrum. The calculated dielectric function is in good agreement with the experimental data in contrast to previous theoretical work. The effect of the spin-orbit coupling on the optical properties has also been studied and found to be significant. In this work we predict a rather large anisotropy in the dielectric function resulting from the low-symmetry crystal structure. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 389302
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 54, Issue 15; Other Information: PBD: Oct 1996
- Country of Publication:
- United States
- Language:
- English
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