gaozhibin的个人博客分享 http://blog.sciencenet.cn/u/gaozhibin

博文

How to calculate the static dielectric constant for 2D 材料

已有 6279 次阅读 2016-3-31 21:49 |个人分类:科研路漫漫|系统分类:科研笔记

Hi, everyone,

Recently, I want to calculate the static dielectric constant of one 2D material, according to the VASP manual,  http://cms.mpi.univie.ac.at/wiki/index.php/Dielectric_properties_of_SiC#The_independent-particle_picture

I get the MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) and MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION which are a second order tensor, my question is how to get the static dielectric constant? I know, for example, if I want to get the Z direction of dielectric, the second column is ok. But there exists a question, how to eliminate the contribution of vacuum?

Best wishes!


真心希望大神能点播下我,渡我过河!!



https://wap.sciencenet.cn/blog-1524047-966757.html

上一篇:英语听力材料选择
下一篇:到底用 WAVECAR 还是 CHARCAR
收藏 IP: 222.66.175.*| 热度|

0

该博文允许注册用户评论 请点击登录 评论 (1 个评论)

数据加载中...

Archiver|手机版|科学网 ( 京ICP备07017567号-12 )

GMT+8, 2024-4-18 09:56

Powered by ScienceNet.cn

Copyright © 2007- 中国科学报社

返回顶部