In this manuscript, structural, electronic, magnetic, and thermoelectric aspects of AFeO3 (A = Ca, Sr, Ba) have been calculated by means of the Full‐Potential Linearized Augmented Plane Wave Method (FP‐LAPW) using spin‐polarized Density Functional Theory (DFT). The calculated structural parameters have been found to be in good resemblance with previously available work. Enthalpy of formation and cohesive energy along with tolerance factor confirms structural stability. Electronic properties by Trans Blaha modified Becke–Johnson potential (TB‐mBJ) suggest metallic behavior in the spin‐up channel and semi‐conducting behavior in the spin‐down channel that supports half‐metallic behavior with mixed covalent and ionic bonding. Density of States (DOS) analysis confirms the major contribution of Fe‐3d‐states in the conduction band and O‐2p states in the valence band. The half‐metallic nature is further confirmed by the integer value of the total magnetic moment. The real and imaginary parts of dielectric functions, optical conductivities, absorption coefficients, reflectivity, and energy loss function have been calculated to evaluate suitability for optical applications. Thermoelectric properties with temperature range 300–900 K against chemical potential including figure of merit, Seebeck coefficient, thermal conductivities, and power factor, were examined using BoltzTraP code. Findings suggest that AFeO3 (A = Ca, Sr, Ba) compounds suitable for spintronic, thermoelectric as well as energy harvesting applications.

中文翻译：

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新型半金属钙钛矿 AFeO3（A = Ca、Sr、Ba）物理性质的第一性原理研究：自旋电子学和能量收集应用

在这份手稿中，AFeO 的结构、电子、磁性和热电方面3(A = Ca、Sr、Ba) 已使用自旋极化密度泛函理论 (DFT) 通过全势线性化增强平面波方法 (FP-LAPW) 进行计算。计算出的结构参数与之前的工作非常相似。形成焓和内聚能以及容差因子证实了结构稳定性。Trans Blaha 修正贝克-约翰逊势 (TB-mBJ) 的电子特性表明自旋向上通道中的金属行为和自旋向下通道中的半导体行为，支持具有混合共价键和离子键的半金属行为。态密度 (DOS) 分析证实了导带中的 Fe-3d 态和价带中的 O-2p 态的主要贡献。总磁矩的整数值进一步证实了半金属性质。计算了介电函数、光导率、吸收系数、反射率和能量损失函数的实部和虚部，以评估光学应用的适用性。使用 BoltzTraP 代码检查了温度范围 300–900 K 与化学势的热电特性，包括品质因数、塞贝克系数、热导率和功率因数。研究结果表明 AFeO3(A = Ca、Sr、Ba) 化合物适用于自旋电子、热电以及能量收集应用。