Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2

► In this study we simulate the Ti-L2,3 edge spectra of bulk and (110) surface of rutile with the time-dependent density functional theory. ► Relativistic effects are included via zero-order regular approximation at both scalar relativistic and spin-orbit coupling levels. ► The effect on the spectra of different symmetry environment of Ti atom in bulk and surface is discussed. ► Fine spectral features are successfully correlated with metal symmetry environment and long range effects.