Pressure and temperature induced structural, electronic and thermal properties of CdAl2Se4

We present a comprehensive computational study on the ground state properties of CdAl2Se4; a defect chalcopyrite compound. Considering its potential application, we have calculated the electronic band structures using the full potential linear augmented plane wave method within the density functional theory at ambient conditions and higher pressure and temperatures. The obtained Density of states at ambient conditions compares favourably with the available experimental and theoretical results. Our calculated band gap is in excellent agreement with experimental results. Thermal effects are obtained employing quasi-harmonic Debye model. The changes in properties associated with the electronic structure of CdAl2Se4 are evaluated at various temperatures and pressures.