First-principles calculations based on the full-potential linear augmented plane wave approach are applied herein to investigate the electronic, optical, and electrical properties of intrinsic point defects in cubic ZrO₂. The exchange–correlation potential is treated using the recent modified Becke–Johnson potential (TB-mBJ) proposed by Tran and Blaha in addition to the generalized gradient approximation (GGA), which successfully corrects the bandgap problem found in a wide range of materials when using the GGA alone. The energy of formation of the point defects is calculated after the optimization of atomic positions. The results indicate that the Zr_O antisite has the lowest energy of formation and could be the acceptor defect responsible for the p-type conductivity of undoped cubic ZrO₂. Besides, the TB-mBJ method is used to calculate various optical coefficients, including the complex refractive index and the absorption and transmittance coefficients. Furthermore, the electrical properties of each type of point defect are investigated by applying Boltzmann transport theory.

中文翻译：

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点缺陷对立方ZrO 2光学和电学性质的影响

本文采用基于全势线性增强平面波方法的第一性原理计算来研究立方ZrO ₂中本征点缺陷的电子，光学和电学性质。交换相关势使用了Tran和Blaha提出的最新修正的Becke-Johnson势（TB-mBJ）以及广义梯度近似（GGA）来处理，该函数成功地校正了多种材料中的带隙问题。仅使用GGA。点缺陷形成的能量是在优化原子位置后计算的。结果表明Zr _O反位点具有最低的形成能，并且可能是造成p的受体缺陷。型立方ZrO _2的电导率。此外，TB-mBJ方法用于计算各种光学系数，包括复折射率以及吸收和透射系数。此外，通过应用玻尔兹曼输运理论研究了每种类型的点缺陷的电性能。