期刊
PHYSICAL REVIEW B
卷 79, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.104303
关键词
crystal symmetry; lattice constants; permittivity
资金
- Natural Sciences and Engineering Research Council of Canada
We investigate the generic dielectric properties of solids in the split-charge equilibration (SQE) formalism, which contains the regular charge equilibration (QE) method as a limiting case, but augments it with a bond hardness term. It is shown that QE always mimics ideal conductors, while any positive bond hardness used in SQE turns the solid into a dielectric. Crystals with simple cubic and rocksalt structure are considered explicitly. For these symmetries, we solve the continuum limit of the SQE formalism analytically. As a result, we provide simple analytical expressions for how dielectric constant and penetration depth of the electrostatic field depend on atomic hardness, bond hardness, and lattice constant. This mapping may prove useful not only for force field parametrization but also for solving dielectric responses on coarse-grained scales. Successful comparison of numerical data to analytical solutions is made, including those containing discretization corrections.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据