In this present paper, the electronic, magnetic and optical properties of the double Perovskites Ba₂MUO₆ with (M = Ni, Co, Cd and Zn) are investigated in the framework of the Generalized Gradient Approximation, employing the Full Potential-Linearized Augmented Plane Wave method as implemented in the Wien2K package. The only method used to study these three types of the properties of these compounds is Density Functional Theory approach. Thanks to this method, several of the detailed results related to the three studied properties of these compounds are determined; specifically, the optimization of parameters of structures, the band structures, the electronic densities of states, reflectivity, transmittance and absorbance. Finally, the comparison between these results obtained in this theoretical study and the experimental values makes it clear that they are virtually in good agreement with each other.

在本文中，双钙钛矿 Ba ₂ M UO ₆的电子、磁性和光学性质与（M = Ni、Co、Cd 和 Zn) 在广义梯度近似的框架内进行研究，采用在 Wien2K 包中实施的全电位线性化增强平面波方法。用于研究这些化合物的这三种性质的唯一方法是密度泛函理论方法。由于这种方法，确定了与这些化合物的三个研究性质相关的几个详细结果；具体而言，优化结构参数、能带结构、电子态密度、反射率、透射率和吸收率。最后，将本理论研究中获得的这些结果与实验值进行比较，可以清楚地表明它们实际上非常吻合。