DFT Investigations of Structural, Magnetic, Electronic, and Optical Properties of CsEuCl3

Abstract

Full potential linearized augmented plane wave method was used to calculate structural, electronic, magnetic, and optical properties of CsEuCl3 within the framework of density functional theory. The ground state stability of CsEuCl3 was tested among non-magnetic, ferromagnetic, and anti-ferromagnetic phases. It was found that CsEuCl3 is stable in ferromagnetic phase. The computed ground state structural parameters in stability phase show excellent agreement with the available literature. The spin-polarized electronic properties reveal that CsEuCl3 is a direct band gap semiconductor in spin-up channel and large indirect band semiconductor in spin-down states. So, the overall nature of CsEuCl3 is semiconductor. The computed magnetic properties show that the main contribution toward ferromagnetic nature of studied compound is from the Eu atom. The calculated optical properties indicated the usefulness of CsEuCl3 in devices working in visible and ultraviolet regions of electromagnetic spectrum.