Dear Lukasz,
Wannier basis is pretty similar to TB basis, but they are not fully equivalent.
In Wannier basis Hamiltonian contributions from quite distant neighbors are
important, they are not automatically localized on atoms, have proper symmetry,
etc.
I recommend to check the following
Your understanding is correct. The BoltzTraP code solves an
approximation of the electronic Boltzmann transport equation that
outputs electronic thermal conductivity per relaxation time (ke/τ).
On the other hand, the phonon Boltzmann transport equation for example
has to be solved to get the
I would like to inquire about the BoltzTraP code implementedin the WIEN2k
package. I am uncertain whether it neglects lattice thermalconductivity, as
there are conflicting claims suggesting that BoltzTrap mayonly focus on
electronic thermal conductivity. Your feedback on this matterwould be
3 matches
Mail list logo
