Cation Dependence of the Electronic Structure of AlAs and GaAs

Materials Science And Engineering B 25, 79 - 84 (1994)

Cation Dependence of the Electronic Structure of AlAs and GaAs

J.L. Corkill, A. Rubio, M.L. Cohen

Effects of the cation potential on the electronic structure of AlAs and GaAs are studied using the ab initio pseudo-potential method. Differences between the band gaps and one-electron levels of AlAs and GaAs are explained in terms of the s, p and d angular components of the Al and Ga potentials. Substituting the s- and d-channels of Ga for the corresponding channels in the Al potential reduces the AlAs direct gap by 0.7 and 0.5 eV, respectively. A reduction in the ionicity of GaAs compared to AlAs is mostly due to the stronger Ga-s potential. Comparisons are made to a previous analysis of cation effects in the III–V nitrides.

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http://dx.doi.org/10.1016/0921-5107(94)90205-4

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