Abstract
We have determined structural, electronic and optical properties of BBi1 xSbx alloy by using density functional theory based on the full potential linearized augmented plane wave method. For the exchange correlation potential, the generalized gradient approximation of Perdew, Burke, and Ernzerhof has been performed. The structural properties, including lattice constants and bulk modulus have been calculated by changing x concentration. We have investigated the eect of composition on lattice constant, bulk modulus and band gap. Properly, direct/indirect band character of BBi1 xSbx has been investigated depending on the x concentration. Then we have determined some basic linear optical properties BBi1 xSbx alloy in direct band gap region. The obtained results have been compared with available studies. All the calculations have been performed after geometry optimization. As far as we know, no experimental or theoretical data are presently available for the studied ternary alloy BBi1 xSbx (0 < x < 1).
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