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首页> 外文期刊>RSC Advances >Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1?xNixOsO6 double perovskites
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Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1?xNixOsO6 double perovskites

机译：Ca2Cr1的电子，磁，光学和热电性能xnixoso6双钙锌矿

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With the help of density functional theory calculations, we explored the recently synthesized double perovskite material Ca _(2) CrOsO _(6) and found it to be a ferrimagnetic insulator with a band gap of ～0.6 eV. Its effective magnetic moment is found to be ～0.23 μ _(B) per unit cell. The proposed behavior arises from the cooperative effect of spin–orbit coupling and Coulomb correlation of Cr-3d and Os-5d electrons along with the crystal field. Within the ferrimagnetic configuration, doping with 50% Ni in the Cr-sites resulted in a half-metallic state with a total moment of nearly zero, a characteristic of spintronic materials. Meanwhile, the optical study reveals that both ε _(1) ~( xx ) and ε _(1) ~( zz ) decrease first and then increase rapidly with increasing photon energy up to 1.055 eV. We also found optical anisotropy up to ～14 eV, where the material becomes almost optically isotropic. This material has a plateau like region in the σ _( xx ) and σ _( zz ) parts of the optical conductivity due to a strong 3d–5d interband transition between Cr and Os. In addition, we performed thermoelectric calculations whose results predict that the material might not be good as a thermoelectric device due to its small power factor.
机译：在密度函数理论计算的帮助下，我们探讨了最近合成的双钙钛矿材料Ca _（2）Croso _（6）并发现它是一个具有〜0.6eV的带隙的铁艺绝缘体。其有效磁矩被发现为每单位细胞约0.23μ℃。所提出的行为是由CR-3D和OS-5D电子的旋转轨道耦合和库仑相关的协同效应以及晶场。在亚铁磁性构型内，在Cr-位点中具有50％Ni的掺杂导致半金属状态，总时刻近零，旋流材料的特征。同时，光学研究表明，ε_（1）〜（xx）和ε_（1）〜（zz）首先降低，然后随着光子能量增加到1.055eV的光子能量迅速增加。我们还发现光学各向异性高达〜14 eV，其中材料几乎是光学各向同性的。由于CR和OS之间的强大的3D-5D基带转换，该材料具有在Σ_（xx）和σ_（zz）部分中的σ_（xx）和σ_（zz）部分的高原区域。此外，我们执行了由于其小功率因数，其结果预测材料的结果预测材料可能与热电装置不良好。

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