Hey there,
I have a question about calculating the relative permittivity (dielectric constant) for a special type of graphene using ReaxFF in LAMMPS. I’ve searched online and in articles but haven’t found any clear results for this specific scenario. Typically, people calculate the dielectric constant for graphene with a polymer or graphene with water. However, I found some indication that measuring the dielectric constant is possible using a specific formula. Can anyone confirm if this approach is correct and valid?
dielectric constant = 1+(1/3VkTe) * M
where e is the dielectric constant of the vacuum, and V and T are the volume and temperature of the models. k is the Boltzmann’s constant. M is the average value of the dipole moment squared.
furthermore, some of the papers suggest calculating the dielectric constant with VDOS , please help.