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How to calculate the static dielectric constant for 2D 材料

已有 6179 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|关键词:学者

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!


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