Abstract Density functional theory (DFT) calculations have been made on cubic perovskite compound, SrMnO3 to investigate electronic, magnetic, optical and thermodynamic properties. The transport properties have also been calculated with BoltzTrap code. The analysis of both density of state (DOS) and band structures show the half metallic behaviour of the compound having a band gap for spin down state only, which suggest its potential applications in spintronic devices. DOS profile shows that major contribution has been received from Mn-3d and O-2p orbitals near Fermi level. Mn-3d orbitals are responsible for the ferromagnetic behavior and total magnetic moment of the compound. Thermoelectronic and optical conductivity predict the metallic nature for the compound. The figure of merit (zT parameter) found to be ∼0.97 at 300 K, predicts as a potential candidate to be used as thermoelectric material for energy devices. Optical responses show a maximum absorption between the low energy range of ∼2.0–4.0 eV (visible and UV). Therefore, it could be utilized for its applications in different optical devices for visible and ultraviolet light.

中文翻译：

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立方钙钛矿 SrMnO3 的光电、磁性、热力学和热电特性：基于第一原理的自旋极化计算

摘要 已经对立方钙钛矿化合物 SrMnO3 进行了密度泛函理论 (DFT) 计算，以研究电子、磁、光学和热力学性质。还使用 BoltzTrap 代码计算了传输特性。态密度 (DOS) 和能带结构的分析表明，该化合物的半金属行为仅具有自旋向下状态的带隙，这表明其在自旋电子器件中的潜在应用。DOS 剖面显示，主要贡献来自费米能级附近的 Mn-3d 和 O-2p 轨道。Mn-3d 轨道负责化合物的铁磁行为和总磁矩。热电导率和光导率预测了该化合物的金属性质。品质因数（zT 参数）在 300 K 时为 ~0.97，预测为用作能源设备的热电材料的潜在候选者。光学响应显示在约 2.0-4.0 eV（可见光和紫外光）的低能量范围之间有最大吸收。因此，它可用于不同的可见光和紫外光光学器件中的应用。