论文标题
弯曲模量为三十二个精选的原子单层从第一原理
Bending moduli for thirty-two select atomic monolayers from first principles
论文作者
论文摘要
我们使用从头算密度功能理论（DFT）计算了三十二个选择原子单层的主要方向弯曲模量。具体而言，考虑来自IV组的每个组的代表性材料，III-V单层，过渡金属二核苷层，III组单钙化剂，IV组IV单钙化剂和过渡金属Trichalcogenide，我们利用了最近开发的循环DFT方法来计算弯曲模式在实用的限制中，但可以计算出相关的限制。我们发现，模量通常会随着单层的厚度而增加，并且具有矩形晶格的结构相对于具有蜂窝状晶格的结构易于更高程度的各向异性。我们还发现，这些趋势的例外通常是异常强/弱键和/或显着的结构关系效应的结果。
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V monolayers, transition metal dichalcogenides, Group III monochalcogenides, Group IV monochalcogenides, and transition metal trichalcogenides, we utilize the recently developed Cyclic DFT method to calculate the bending moduli in the practically relevant but previously intractable low-curvature limit. We find that the moduli generally increase with thickness of the monolayer and that structures with a rectangular lattice are prone to a higher degree of anisotropy relative to those with a honeycomb lattice. We also find that exceptions to these trends are generally a consequence of unusually strong/weak bonding and/or significant structural relxation related effects.
