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

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.

Automated summary

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. It was found that the optical absorption decreases in the range of 200-230 nm, but increases more quickly from 230 nm to longer wavelengths due to transitions involving O-2p states towards Eu-4f and Gd-4f states. Additionally, the complex dielectric function and optical absorption were shown to be sensitive to the plane of polarization of the incident light.