Electronic and optical properties of distorted rare-earth manganite under hydrostatic pressure

The effect of hydrostatic pressure on the crystal structure, electronic and optical properties of distorted rare-earth manganite TbMnO3 has been studied on the basis of first-principle calculations. The results reveal that the band gaps reduce quadratically with increasing pressure. The optical properties of TbMnO3 predict that the peaks in the dielectric function shift to higher photon energy due to the transformation of inner electronic states with increasing pressure. Otherwise, the peaks in the reflectivity spectra and loss function were also found to move to higher photon energy with pressure increasing and the relationships between the positions of these peaks and pressure can be fitted by third order polynomial expressions.

► The influences of pressure on the electronic and optical properties of distorted perovskite TbMnO3 were studied theoretically. ► The band gaps of the materials were found to decrease with increasing pressure. ► The peaks in the optical properties shift to high photon energy with increasing pressure. ► The relationships between the position of peaks of optical properties and external pressure were analyzed.