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Thermoelectric, Structural, Optoelectronic and Magnetic properties of double perovskite Sr_2CrTaO_6: First principle Study

机译：钙钛矿Sr_2CrTaO_6的热电，结构，光电和磁性能：第一性原理研究

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摘要

Using the full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT) as implemented in the Wien2k package, first principles calculations were performed to investigate structural, electronic, magnetic, optical and for the first time thermoelectric properties of Sr2CrTaO6 double perovskite compound. The exchange correlation potential is treated by the generalized gradient approximation (GGA) and GGA + U where U is on-site Coulomb interaction correction. The trans-blaha-modified Becke Johnson (TB-mBJ-GGA) is also used. Obtained results for the structural, electronic, and magnetic properties are in good agreement with the available experimental data. Structural and electronic properties show that our compound shows half-metallic ferrimagnetic phase ground state. Optical properties such dielectric function, absorption coefficient and reflectivity were computed and confirm that our compound is very suitable for device applications in the major parts of the spectrum (infrared, visible and ultraviolet). The novelty of our work is the study of thermoelectric properties of Sr2CrTaO6 double perovskite such as electrical conductivity, Seebeck coefficient and factor of merit.
机译：使用基于Wien2k软件包中实现的基于密度泛函理论（DFT）的全电势线性化增强平面波方法（FP-LAPW），进行了第一性原理计算，以研究结构，电子，磁性，光学以及首次Sr2CrTaO6双钙钛矿化合物的热电性能。通过广义梯度逼近（GGA）和GGA + U处理交换相关势，其中U是现场库仑相互作用校正。也使用反式修饰的Becke Johnson（TB-mBJ-GGA）。获得的结构，电子和磁性能的结果与可用的实验数据非常吻合。结构和电子性能表明，我们的化合物显示出半金属亚铁磁性基态。计算出诸如介电函数，吸收系数和反射率之类的光学性质，证实了我们的化合物非常适合在光谱的主要部分（红外，可见和紫外）中应用。我们工作的新颖之处在于研究Sr2CrTaO6双钙钛矿的热电性能，例如电导率，塞贝克系数和品质因数。

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