How to calculate the ionic dielectric constants?
Posted: Mon Nov 29, 2010 4:13 am
Dear all,
I have try to calculated the static dielectric constants (electronic and ionic) of BaTiO3 using the perturbation theory, by setting LEPSILON= .T. in the INCAR.
But the result is only for the electronic contribution in the macroscopic static dielectric tensors (6.
?
how can I get its ionic contribution from the phnon?
I have try to calculated the static dielectric constants (electronic and ionic) of BaTiO3 using the perturbation theory, by setting LEPSILON= .T. in the INCAR.
But the result is only for the electronic contribution in the macroscopic static dielectric tensors (6.
?how can I get its ionic contribution from the phnon?