Weak interactions are not negligible in layered structures and contribute strongly in their physical behaviors. Thanks to NL-vdW functionals and analysis methods of the electron density, their analysis is possible, which allows to better understand their effects on the different physical properties of solids. We have studied the role of weak interactions on structural properties, mechanical stability and optoelectronic behavior of LiGaTe2 under hydrostatic pressure effect. This study has shown that the contribution of weak interactions is not negligible in LiGaTe2. It has also been found that LiGaTe2 loses its mechanical stability by exceeding 5.64 GPa. NCI Analysis method has shown that weak repulsive interactions are more dominant than attractive ones and Li–Te bond has a strong ionic character, while Ga–Te bond is covalent. The optical properties for the different pressures have been studied by analyzing the variation of the dielectric function and that of the absorption coefficient.

弱相互作用在层状结构中不可忽略，并且对它们的物理行为有很大的贡献。得益于NL-vdW的功能和电子密度的分析方法，它们的分析成为可能，从而可以更好地了解它们对固体不同物理性质的影响。我们研究了在静水压力作用下弱相互作用对LiGaTe2的结构性质，机械稳定性和光电行为的作用。这项研究表明，弱相互作用的贡献在LiGaTe2中不可忽略。还已经发现，LiGaTe 2超过5.64 GPa会失去其机械稳定性。NCI分析方法表明，弱排斥作用比吸引作用更占优势，并且Li-Te键具有较强的离子特性，而Ga-Te键为共价键。