Structural, Electronic, Elastic, Magnetic and Optical Properties of BaXN3(X=K, Rb) perovskites: An Ab-initio DFT Study

Abstract

Abstract The full-potential linearized augmented plane waves (FP-LAPW) method, which is based entirely on functional density theory (DFT), is used to investigate the structural, electronic, magnetic, optical, and elastic properties of BaXN3(X = K, Rb). This method also employs the Generalized Gradient Approximation (GGA) and a modified Beck Johnson TB-mBJ potential in the exchange correlation term. When the resulting structural properties were examined, the findings showed that our compounds are best stable when they are configured as ferromagnetic materials. The formation energy value demonstrated that these chemicals could be produced experimentally. Additionally, the estimated band structures show that BaXN3(X = K, Rb) exhibits half-metallic behavior with an indirect band gap. The total and partial density of state curves were used to assess the contributions of the various bands. Additionally, we discovered that the total magnetic moment is an integer of 6 µB, confirming the half-metallic nature. The primary source of the magnetic moment is the spin-polarization of the p electrons in N atoms. The mechanical stability of these compounds has been discovered. The elastic parameters are obtained, including the elastic constants, bulk modulus, anisotropy factor, Poisson's ratio, and Pugh's ratio. The optical spectra are calculated for the energy range of 0 to 30 eV, including the real and imaginary components of the dielectric function, extinction coefficient, and refractive index.