The structural, elastic, and electronic properties of the pyrite-type phase for SnO2 Original Research Article

We have studied some structural, thermodynamic, elastic, and electronic properties of pyrite-type SnO2 polymorph by performing ab initio calculations within the LDA approximation. The basic physical properties, in particular lattice constant, bulk modulus, second-order elastic constants (Cij), and the electronic structure, are calculated, and compared with the available experimental data. In order to gain some further information on the mechanical properties, we have also calculated the Youngʹs modulus, Poisonʹs ratio (ν), anisotropy factor (A), sound velocities, and Debye temperature for the same compound.