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 l ...
A proper choice of pseudopotentials is a pre-requisite for any successful calculation. You should always test pseudopotentials on simple systems before trusting them! Those that fit your needs in terms of transferability and computational efficiency, for the calculati ...
Recently, it has been shown that placing 2D semiconductors on hexagonal boron nitride (h-BN) can yield a drastic improvement in their corresponding carrier mobilities. As a layered material with the honeycomb lattice crystal structure, the layered h-BN has advantages ...