材料期刊网

We investigate the structural, elastic, and electronic properties of rutile-type SnO(2) 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 Theta. It is concluded that this structure becomes more ductile with increasing pressure up to 28 GPa. Moreover, our compressional and shear wave velocities V(P) = 7.02 km/s and V(s) = 3.84 km/s, as well as elastic Debye temperature Theta = 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. (C) 2010 Elsevier B.V. All rights reserved.