First-principles calculation of deformation potentials of copper halides.

Christensen N.E.

Self-consistent, relativistic LMTO band structure calculations using the local-density approximation, are performed for strained CuCl and CuI crystals in the zinc-blende structure. Equilibrium volumes and bulk moduli are derived. Calculations for uniaxially strained crystals are used to deduce deformation potentials for splitting of the Gamma 15-state (top of the valence band) with and without spin-orbit coupling (SO). In case of trigonal strain, these quantities are calculated as a function of the internal-strain parameter zeta . It is shown that the deformation potentials can be evaluated by moving the potentials obtained by one self-consistent calculation for the unstrained crystal to be the lattice positions of the strained crystal. The inclusion of SO is important in the calculation of the trigonal-shear deformation potentials but affects only slightly those for tetragonal strain.

Physica Status Solidi B, 123 281-8, 1984.

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