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.

► For the SrMoO4, the first complete set of phonon modes is calculated. ► The dielectric intensities of IR-active modes are determined. ► Real and imaginary parts of the dielectric function of the SrMoO4 are calculated.