Electronic structure calculations for BaSxSe1-x alloys

摘要

A series of first principles calculations have been carried out to study structural, electronic properties of BaSxSe1-x alloys. We have used the local density as well as the generalized gradient approximations for the exchange-correlation potential. The structural properties of these materials, in particular the composition dependence to the lattice constant and bulk modulus, are found to be linear. It is also found linear relationship between theoretical band gaps and 1/a(2) (where a is lattice constant).