论文标题
从第一原理的有限变形处的纳米结构的横向挠性系数
Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles
论文作者
论文摘要
我们提出了一种新的公式，用于计算有限变形的纳米结构的横向挠性系数。具体而言，我们介绍了\ emph {radial极化}的概念，以使系数成为均匀弯曲变形的明确定义的数量。我们使用该框架来计算使用密度功能理论的IV组原子单层的挠性系数。我们发现石墨烯的系数明显大于先前报道的，其电荷转移机制与其组的其他成员不同。
We present a novel formulation for calculating the transversal flexoelectric coefficient of nanostructures at finite deformations from first principles. Specifically, we introduce the concept of \emph{radial polarization} to make the coefficient a well-defined quantity for uniform bending deformations. We use the framework to calculate the flexoelectric coefficient for group IV atomic monolayers using density functional theory. We find that graphene's coefficient is significantly larger than previously reported, with a charge transfer mechanism that differs from other members of its group.
