First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure

We investigate the structural, elastic, and electronic properties of rutile-type SnO2 by plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are all calculated. These properties at equilibrium phase are well consistent with the available experimental and theoretical data. Especially, we study the pressure dependence of elastic properties such as the elastic constants, elastic anisotropy, aggregate acoustic velocities and elastic Debye temperature Θ. It is concluded that this structure becomes more ductile with increasing pressure up to 28 GPa. Moreover, our compressional and shear wave velocities VP = 7.02 km/s and VS = 3.84 km/s, as well as elastic Debye temperature Θ = 563 K at 0 GPa compare favorably with the experimental values. The pressure dependences of band structures, energy gap and density of states are also investigated.

Research highlights▸ Our calculated lattice parameters for SnO2 agree well with the experimental data. ▸ Elastic constants from 0–28 GPa are calculated. ▸ Pressure dependences of many elastic properties are obtained. ▸ Pressure dependences of electronic structures are also investigated.