论文标题
评论“勘误：'二维多孔石墨氮化碳C6N7单层：第一原理计算” [appl。物理。 Lett。 119，142102（2021）]''
Comment on 'Erratum: 'Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations' [Appl. Phys. Lett. 119, 142102 (2021)]'
论文作者
论文摘要
最近，Bafekry等。 [应用。物理。 Lett。 120，189901（2022）]报告了其密度功能理论（DFT）的结果对C6N7单层的弹性常数。他们预测了单层材料的平面外方向的非零弹性常数，这与平面应力条件的刚度张量的基本物理相矛盾。此外，在他们的工作中，Young的模量被错误地计算出来。基于DFT计算，在此，我们预测C6N7单层的C11，C12和C66分别为286、73和107 GPA，等效于267 GPA的平面内模量。使用DFT计算和机器学习间的潜力，我们还表明C6N7单层显示各向同性弹性。
Recently, Bafekry et al. [Appl. Phys. Lett. 120, 189901 (2022)] reported their density functional theory (DFT) results on the elastic constants of C6N7 monolayer. They predicted non-zero elastic constants along the out-of-plane direction for a single-layered material, which contradicts with basic physics of the stiffness tensor for plane stress condition. Moreover, in their work Young's modulus is erroneously calculated. On the basis of DFT calculations, herein we predicted the C11, C12 and C66 of the C6N7 monolayer to be 286, 73 and 107 GPa, respectively, equivalent with an in-plane Youngs modulus of 267 GPa. Using DFT calculations and a machine learning interatomic potential, we also show that C6N7 monolayer shows isotropic elasticity.
