Ab initio calculation of electronic properties of alloys

The electronic properties of the wide-band-gap semiconducting ordered alloys (for x = 0.0, 0.25, 0.50, 0.75 and 1.0) and the random alloys have been investigated by using a full-potential self-consistent linear muffin tin orbital (LMTO) method. The calculated direct band gap for random distribution of cation nearest-neighbour tetrahedral clusters in the alloys for any arbitrary concentration x is seen to show a quite linear variation in agreement with the experiment. On the other hand, the indirect band gap remains invariant. We observe a direct to indirect band gap crossover at x = 0.59. The band gap bowing is seen to be very small.

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