| Summary: | The structural, electronic and, optical properties of TeO2 with three crystal structures are calculated using the density functional theory (DFT). The lattice parameters (a and c), bulk modulus (B) and its pressure derivative (B′) are all calculated for three polymorphs of TeO2: paratellurite (α-TeO2), tellurite (β-TeO2) and a recently synthesized phase (γ-TeO2). These properties at equilibrium phase agree well with the available theoretical and experimental values. The results reveal that the three crystalline polymorphs are wide-gap semiconductors. Moreover, the predicted band gaps for the considered phases by using the semi-local functional of Tran and Blaha (TB-mBJ) approach are qualitatively more accurate than those obtained by the simplest generalized gradient approximation (GGA). Finally, the optical properties of TeO2 have been predicted and discussed. Keywords: Tellurium dioxide, Optoelectronics properties, Polymorphs, Ab initio
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