论文标题
金属和半金属元素的原子键和电特性
Atomic bonding and electrical characteristics of metallic and semi-metallic elements
论文作者
论文摘要
在本文中，我们使用密度功能理论来计算46个金属和半金属元素的电子结构和性能。结合能和键电电荷模型（BBC）模型与紧密的结合和密度功能紧密结合方法结合使用，以获取有关原子尺度原子键的定量信息，并了解对汉密尔顿的变形能量密度，能量移动和原子键的变形能量密度，能量移动和原子键的贡献和效果。
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and density functional tight binding approaches to obtain quantitative information about atomic bonding at the atomic scale and to understand the contributions and effects of deformation energy density, energy shifts, and atomic bonding on the Hamiltonian.
