Magnetic, Electronic, and thermoelectric potential of X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb) perovskites in optoelectronics via DFT analysis

Abstract

Structural, spin-polarized electronic band gap, optical, magnetic, and transport properties of lanthanides based double perovskite X₂NiMnO₆ (X = Dy, Ho, Er, Tm, Yb) oxides studied by Density Functional Theory DFT mechanism by using PBE + GGA approximation within WIEN2K. Spin-polarized electronic band gap and Density of States DOS plot results indicated that X2NiMnO6 materials have metallic and semiconductor nature for the corresponding spin channels. Band gap values of X₂NiMnO₆ (X = Dy, Ho, Er, Tm, Yb) show the semimetal nature of the spin-up channel and the metallic nature of the spin-down channel. So, the combined effect of metal and semiconductor is called half-metallic, which offers higher spin polarization near the fermi level due to the magnetic nature of X₂NiMnO₆ materials. The magnetic moment in these materials arises due to the orbit hybridization process between the Cation and anion of Dy, Ho, Er, Tm, Yb, Mn, Ni, and O atoms. The calculated values of the total magnetic moment of these X₂NiMnO₆ (X = Dy, Ho, Er, Tm, Yb) are integers that confirm the half-metallic nature of these compounds. Moreover, Energy-dependent optical parameters such as dielectric function, refractive index, extinction coefficient, optical conductivity, absorption coefficient, reflectivity, and Energy loss demonstrated light (photon) interaction with materials. Similarly, electrical conductivity, Seebeck coefficient, thermal conductivity, heat capacity, magnetic susceptibilities, and figure of merit can explore temperature-dependent thermal properties, which are computed by the BoltzTraP code within the WIEN2K code.