A first principles study of cubic IrO<Subscript>2</Subscript> polymorph

We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO<Subscript>2</Subscript> polymorph via ab initio calculations within the LDA and GGA approximations. Basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C<Subscript>ij</Subscript>), and the electronic band structures are calculated, and compared with available experimental values. We have, also, predicted the Young's modulus, Poison's ratio (ν), Anisotropy factor (A), sound velocities, and Debye temperature. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007