Electronic, elastic, optical properties of rutile TiO _2 under pressure: A DFT study

摘要

The electronic, elastic constants and optical properties of rutile TiO _2 have been investigated using first principle pseudopotential method within generalized gradient approximation (GGA) proposed by PerdewBurkeErnzerhof (PBE). The calculated volume, bulk modulus and pressure derivative of bulk modulus are in good agreement with previous experimental and computational results. An underestimated band gap (1.970 eV) along with the higher density of states and expanded energy bands around the fermi level is obtained. Calculated elastic constants satisfying the Born stability criteria suggest that rutile TiO _2 is mechanically stable under higher hydrostatic pressure. The acoustic wave speeds in [1 0 0], [0 1 0], [0 0 1], [1 1 0] and [45° to [1 0 0] and [0 0 1]] directions are predicted using the investigated elastic constants. The dielectric constant is identified with respect to electronic band structure and is utilized to derive the other optical properties like refractive index, energy loss function, reflectivity and absorption. The effect of hydrostatic pressure (070 GPa) is described for listed properties. Our investigated results are in good accord with the existing theoretical and experimental results.