Thioborates compounds are receiving increasing attention due to their numerous optical applications. In this work, we present a theoretical prediction of physical properties of CuBS2 and AgBS2 compounds by mean the density functional theory using the pseudo potential plane-wave method implemented in ABINIT and CASTEP codes. We investigated the structure stability and other ground state properties. The dynamical stability is also discussed from the phonon dispersion for the new hypothetical phase. We used the hybrid functional to estimate the band gap. Moreover, we present the optical anisotropy and nonlinear optical properties, both studied compounds have wide band gap, adequate optical birefringence and good second order NLO coefficients, which make them potential candidates for NLO applications.

中文翻译：

---

关于新的潜在硫代硼酸盐 AgBS2、CuBS2 的稳定性、线性和非线性光学性质的第一性原理见解

硫代硼酸盐化合物因其众多的光学应用而受到越来越多的关注。在这项工作中，我们使用在 ABINIT 和 CASTEP 代码中实现的伪电位平面波方法，通过密度泛函理论对 CuBS2 和 AgBS2 化合物的物理性质进行了理论预测。我们研究了结构稳定性和其他基态特性。还从新假设相的声子色散讨论了动力学稳定性。我们使用混合函数来估计带隙。此外，我们展示了光学各向异性和非线性光学特性，这两种研究的化合物都具有宽禁带、足够的光学双折射和良好的二阶非线性光学系数，这使它们成为非线性光学应用的潜在候选者。