Keywords
structural properties of materials
magnetic properties of
optical properties of
in material science
How to Cite
Abstract
The full-potential linearized augmented plane waves (FP-LAPW) method, which is based entirely on density functional theory (DFT), was used to investigate the structural, electronic, magnetic, optical, and elastic properties of BaXN3(X=K, Rb). This method also employs the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) 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 more stable when they are configured as ferromagnetic materials. 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 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.
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