Contribution à la compréhension du comportement structural du composé CdTe en présence d’une pression hydrostatique

Abstract

Within the framework of density functional theory, first-principles calculations were carried out to determine the pressure stability ranges of zinc-blende (B3), cinnabar (Cinn), rocksalt (B1), and orthorhombic (Cmcm) CdTe. In agreement with experimental observations, we found a B3 Cinn B1 Cmcm pressure-induced sequence. The equations of the state of all these polymorphs and the components of the elasticity tensor of the B3 phase at zero pressure were determined, and the electronic variation of pressure was analyzed in terms of the energy band gap. Our results are then discussed and compared to the experiment. ملخ