English

Calculated optical properties of Si, Ge, and GaAs under hydrostatic pressure

Condensed Matter 2009-10-28 v1 mtrl-th

Abstract

The macroscopic dielectric function in the random-phase-approximation without local field effect has been implemented using the local density approximation with an all electron, full-potential linear muffin-tin orbital basis-set. This method is used to investigate the optical properties of the semiconductors Si, Ge, and GaAs under hydrostatic pressure. The pressure dependence of the effective dielectric function is compared to the experimental data of Go\~ni and coworkers, and an excellent agreement is found when the so called ``scissors-operator'' shift (SOS) is used to account for the correct band gap at Γ\Gamma. The effect of the 3d3d semi-core states in the interband transitions hardly changes the static dielectric function, ϵ\epsilon_\infty; however, their contribution to the intensity of absorption for higher photon energies is substantial. The spin-orbit coupling has a significant effect on ϵ\epsilon_\infty of Ge and GaAs, but not of Si. The E1E_1 peak in the dynamical dielectric function is strongly underestimated for Si, but only slightly for Ge and GaAs, suggesting that excitonic effects might be important only for Si.

Keywords

Cite

@article{arxiv.cond-mat/9605005,
  title  = {Calculated optical properties of Si, Ge, and GaAs under hydrostatic pressure},
  author = {M. Alouani and J. M. Wills},
  journal= {arXiv preprint arXiv:cond-mat/9605005},
  year   = {2009}
}

Comments

29 RevTex pages and 12 figs; in press in Physical Review B