Electronic properties and phonon spectra of SrMoO4

The electronic band structure, dielectric function, and phonon spectra of SrMoO4 have been studied using density functional theory within the local density approximation. The origin of the peaks in the imaginary part of the dielectric function was analyzed based on the electronic structure. The calculated phonon spectra are in good agreement with available Raman experimental data and provide benchmark theoretical results for the interpretation of future infrared phonon measurements. (C) 2011 Elsevier B.V. All rights reserved.