Abstract In the present work the electronic, optical, and dielectric properties of the orthorhombic crystal structure of OsP2 semiconductor are investigated through first-principles calculations using the all-electron full-potential linearized augmented plane wave (FP-LAPW). All properties were calculated and discussed within the generalized gradient approximation (GGA) and the local density approximation (LDA), with and without the modified Becke-Johnson exchange-correlation potential (mBJ). The optimized structure parameters obtained by minimizing the total energy and electronic charge as part of the LDA were found to be in good agreement with existing experimental parameters. The calculation performed by the LDA with mBJ exchange-correlation potential confirms the indirect electronic transition located in the Γ-Z direction and gives a bandgap energy closer to the experimental value compared with GGA and GGA-mBJ results. The SOC underestimates the bandgap, and the splitting of the Os-5d states causes a band shift toward lower energies. In addition, GGA-mBJ and LDA-mBJ calculations demonstrate that the OsP2 semiconductor exhibits an insignificant optical anisotropy character in the infrared region, with a high refractive index of approximately 1000 cm−1 (n = 3.95).

中文翻译：

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通过 DFT 计算研究 OsP2 白铁矿结构的电子、光学和介电特性

摘要 在目前的工作中，使用全电子全电位线性增强平面波 (FP-LAPW) 通过第一性原理计算研究了 OsP2 半导体正交晶体结构的电子、光学和介电特性。在广义梯度近似 (GGA) 和局部密度近似 (LDA) 中计算和讨论所有属性，使用和不使用修正的贝克-约翰逊交换相关势 (mBJ)。通过最小化总能量和电子电荷作为 LDA 的一部分获得的优化结构参数与现有的实验参数非常吻合。由具有 mBJ 交换相关电位的 LDA 执行的计算证实了位于 Γ-Z 方向的间接电子跃迁，并提供了与 GGA 和 GGA-mBJ 结果相比更接近实验值的带隙能量。SOC 低估了带隙，Os-5d 状态的分裂导致带向较低能量的移动。此外，GGA-mBJ 和 LDA-mBJ 计算表明 OsP2 半导体在红外区域表现出微不足道的光学各向异性特征，具有大约 1000 cm-1 (n = 3.95) 的高折射率。