The influence of hydrostatic pressure on the electronic structure and optical properties of tin dioxide: A first-principle study

The evolutions of electronic structure and optical properties of SnO2 under hydrostatic pressure are studied theoretically using first-principle calculations. The calculation results show that the energy band gap of SnO2 expands with increasing pressure, and the relationship between them can be fitted well by a second order polynomial expression. The complex dielectric functions are calculated and it is found that its imaginary part moves to higher photon energy levels with increasing pressure; meanwhile the static dielectric function constant decreases correspondingly. The dependences of other optical properties, such as the reflectivity spectra and loss function, on the hydrostatic pressure are also calculated and obtained, and the relationships between the optical properties and hydrostatic pressure are discussed and analyzed. (C) 2012 Elsevier B.V. All rights reserved.