Abstract
We present first principles calculations of the effect of pressure on the electronic and optical properties of the alkali antimonides semiconductors K 3Sb, K 2CsSb, KCs 2Sb and Cs 3Sb by means of the full-potential linearized augmented plane wave method within the generalized gradient approximation. The band gap variation is not linear. The crossover pressure values are determined for K 3Sb and K 2CsSb. Under pressure the structures in the optical spectra shift towards higher energies for K 3Sb and KCs 2Sb whereas the threshold energy is lowered for K 2CsSb and Cs 3Sb. The electronic dielectric constant decreases with pressure for K 3Sb while it increases for the other three compounds. Our results indicate that the absorption becomes strong in the UV region for KCs 2Sb and Cs 3Sb.
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