Abstract The crystal, electronic, magnetic and optical properties of the Sr2CaOsO6 double perovskite compounds have been investigated in this work, using density functional theory as implemented in the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method, employing the Generalized Gradient Approximation (GGA-PBE), GGA + U (Hubbard Coulomb correction) and GGA plus Trans-Blaha-modified Becke–Johnson (TB-mBJ-GGA) as the exchange correlation. According to the structural results, the lattice parameter is in agreed well with the previous experimental data. Spin polarization calculations has shown half-metallic behavior with ferrimagnetic ground state coupling for Ca and Os spins for Sr2CaOsO6 compound. Our calculated electronics results within the TB-mBJ-GGA show that our studied material has direct half-metalic (HM) gaps energy in (Γv-ΓC) directions with a value equal 2.08 eV and net magnetic moment of 2.000μB. The most contribution of total magnetic moment is by Osmium atom. For optical properties, it can be concluded that Sr2CaOsO6 material has a high absorption and can be used in future Spintronics and Optoelectronic applications in a large energy range of the light spectrum which extends from visible to ultraviolet.

中文翻译：

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半金属亚铁磁性双钙钛矿Sr2CaOsO6化合物的光学性质

摘要 在这项工作中，使用密度泛函理论研究了 Sr2CaOsO6 双钙钛矿化合物的晶体、电子、磁性和光学特性，在全电位线性增强平面波 (FP-LAPW) 方法中使用，采用广义梯度近似(GGA-PBE)、GGA + U（哈伯德库仑校正）和 GGA 加 Trans-Blaha 修正的 Becke-Johnson (TB-mBJ-GGA) 作为交换相关性。根据结构结果，晶格参数与先前的实验数据吻合良好。自旋极化计算表明，半金属行为与 Sr2CaOsO6 化合物的 Ca 和 Os 自旋的亚铁磁基态耦合。我们在 TB-mBJ-GGA 中计算出的电子结果表明，我们研究的材料在 (Γv-ΓC) 方向上具有直接的半金属 (HM) 间隙能量，其值等于 2.08 eV，净磁矩为 2.000μB。总磁矩贡献最大的是锇原子。对于光学性能，可以得出结论，Sr2CaOsO6 材料具有高吸收性，可用于未来自旋电子学和光电应用中，从可见光到紫外光的大光谱能量范围内。