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First-principles investigations on structural, elastic and electronic properties of SnO 2 under pressure

First-principles investigations on structural, elastic and electronic properties of SnO 2 under pressure,10.1016/j.commatsci.2010.12.018,Computational

First-principles investigations on structural, elastic and electronic properties of SnO 2 under pressure  
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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 28GPa. Moreover, our compressional and shear wave velocities VP=7.02km/s and VS=3.84km/s, as well as elastic Debye temperature Θ=563K at 0GPa compare favorably with the experimental values. The pressure dependences of band structures, energy gap and density of states are also investigated.
Journal: Computational Materials Science - COMPUT MATER SCI , vol. 50, no. 4, pp. 1571-1577, 2011
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