Optoelectronic properties of rare earth materials from first principles calculations: EuMnO3 versus GdMnO3

Abstract

The electronic band structure, density of states, complex dielectric function, and optical absorption of orthorhombic ReMnO3 were investigated using the density functional theory formalism, considering the local density approximation. In the range between 200 and 230 nm, approximately, optical absorption decreases. However, starting from 230 nm to larger wavelengths, the optical absorption increases more quickly due to the appearance of transitions involving mainly O-2p states, toward Eu-4f and Gd-4f states. Finally, the complex dielectric function and the optical absorption of ReMnO3 were shown to be sensitive to the plane of polarization of the incident light.