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<p>This investigation explores the structural, elastic, electronic, magnetic, and optical characteristics of cubic nitride perovskites BaCaN3 and BaSrN3. The study employs the WIEN2K code, along with the Full-potential Linearized Augmented Plane Wave (LAPW) method, implemented within the framework of Density Functional Theory (DFT) using Generalized Gradient Approximations (GGAPBE) and modified Becke–Johnson (mBJ) computations. Structural details for both compounds are determined through Birch–Murnaghan curve optimization, establishing their stable structural states at the ground state. Elastic properties are assessed using the IRelast Package, revealing the compounds’ ductility, anisotropy, and mechanical stability. Both materials exhibit anisotropy and stability, as indicated by the evaluation of their elastic constants. The analysis of Poisson and Pugh ratios indicates that the compounds are ductile. A structural analysis confirms their cubic symmetry. Their half-metallic nature is substantiated by their metallic behavior in one spin channel and their semiconducting behavior in the opposite spin channel. A direct band gap is observed in both materials, with values of 4.28 and 3.81 eV in GGA-PBE for BaCaN3 and BaSrN3, respectively, and 6.31 and 6.42 eV for BaCaN3 and BaSrN3, respectively. The dominance of N-2p orbitals around the Fermi level is evident from the Density of States (DOS) and Partial Density of States (PDOS) calculations. Additionally, it is discovered that the total magnetic moment is an integer of 5 μB, confirming the half-metallic nature, with the primary source of the magnetic moment being the spin polarization of the p electrons in the nitrogen atoms. Optical properties, including the refractive index <i>n</i>(ω) and extinction coefficient <i>K</i>(ω), are computed using the dielectric function.</p>

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Computational Determination of Structural, Electronic, Magnetic, Elastic, and Optical Properties of BaCaN3 and BaSrN3 Perovskites as Potential Spintronic Materials

  • 期刊论文

  • 发表日期：

    2025年5月1日

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  • S. Benatmane

摘要

This investigation explores the structural, elastic, electronic, magnetic, and optical characteristics of cubic nitride perovskites BaCaN3 and BaSrN3. The study employs the WIEN2K code, along with the Full-potential Linearized Augmented Plane Wave (LAPW) method, implemented within the framework of Density Functional Theory (DFT) using Generalized Gradient Approximations (GGAPBE) and modified Becke–Johnson (mBJ) computations. Structural details for both compounds are determined through Birch–Murnaghan curve optimization, establishing their stable structural states at the ground state. Elastic properties are assessed using the IRelast Package, revealing the compounds’ ductility, anisotropy, and mechanical stability. Both materials exhibit anisotropy and stability, as indicated by the evaluation of their elastic constants. The analysis of Poisson and Pugh ratios indicates that the compounds are ductile. A structural analysis confirms their cubic symmetry. Their half-metallic nature is substantiated by their metallic behavior in one spin channel and their semiconducting behavior in the opposite spin channel. A direct band gap is observed in both materials, with values of 4.28 and 3.81 eV in GGA-PBE for BaCaN3 and BaSrN3, respectively, and 6.31 and 6.42 eV for BaCaN3 and BaSrN3, respectively. The dominance of N-2p orbitals around the Fermi level is evident from the Density of States (DOS) and Partial Density of States (PDOS) calculations. Additionally, it is discovered that the total magnetic moment is an integer of 5 μB, confirming the half-metallic nature, with the primary source of the magnetic moment being the spin polarization of the p electrons in the nitrogen atoms. Optical properties, including the refractive index n(ω) and extinction coefficient K(ω), are computed using the dielectric function.