Optical properties and carrier effective masses of rutile SnO2 as obtained from full relativistic ab initio calculations

摘要

The electronic and optical properties of rutile SnO2 are studied by means of the ab initio full-potential linear augmented plane-wave method and within a full relativistic approach. Relevant relativistic and spin-orbit coupling effects are observed. We provide values for the dielectric constant and refraction index, as well as for conduction- and valence-band effective masses. These later are shown to be highly arrisotropic, and with the holes heavier than the electrons. The values obtained for the electronic part of the dielectric constant are epsilon(xx)(0)=4.5 and epsilon(zz)(0)=4.8. For the refraction index n(xx) and n(zz) we obtained the values of 2.15 and 2.20, respectively.