Recent content by schafspelz

From the BO approximation, we have the product of the electronic \varphi_i(r,R) and the nuclear \eta_i(R) wavefunction. For the transition, we use Fermi's Golden rule, where the Dipole-Operator \mu "initiates" the transition. So we end up in r_{i\rightarrow j}=\left\langle \eta_i(R)...

Thanks for your help! You have given me the needed impetus so that I can go deeper into this stuff now.

Thanks for your interest! Just to make sure that there aren't any misunderstandings, I will also repeat the main definitions. As usual, the total wavefunction \Psi({\bf r},{\bf R}) expanded as a series of electronic wavefunctions \chi_k({\bf r};{\bf R}) \Psi({\bf r},{\bf R}) = \sum\limits_k...

I am confused with a couple of terms usually used in the context of non-radiative transitions. I believe that I understand the concept of diabatic and adiabatic states described in http://en.wikipedia.org/wiki/Adiabatic_theorem. The basic finding is that the coupling terms in the Hamiltonian...

In my opinion, negative formation energies does not make sense but admittedly there exist a few explanations. The formation energy is calculated as the difference between relaxed systems where the supercell of host material and the supercell of the point defect should be of the same size...