Structural, electronic, magnetic and optical properties of double perovskite Nd2CoMnO6: First Principle Calculation

Abstract First principle calculations have been performed on double perovskite, Nd2CoMnO6 (NCMO) to study its structural, electronic, magnetic, and optical properties. We have used full potential linear augmented plane wave (FP-LAPW) method implemented in Wein2K code for the present study. Optimized structural parameters are in good agreement with the available experimental data for the NCMO compound. Spin-polarized electronic and magnetic calculations show the ferromagnetic nature of the optimized NCMO structure with a narrow band gap ∼ 0.5 eV. Reflectivity spectrum of NCMO shows a maximum value of reflectivity (∼ 30%) in the visible region of the electromagnetic spectrum. Optical conductivity was found to increase with the photon energy up to a maximum value and then start decreasing.