transition dipole moment
Posted: Wed Jun 17, 2015 6:26 am
Dear all,
I need to calculate transition dipole moments for each k-vector k between valence n and conduction n' bands. I am thinking to use simple integral to find (for example x component of) t.d.m. :
dx= - e * integral (PSI*_n,k (x) * x * PSI_n',k (x) dx )
where PSI_n,k (x) is a real-space wavefunction:
PSI_n,k (r) = sum_G (C_n,k (G) * exp i(k+G)r )
C_n,k plane-wave coefficients with the corresponding G values I am planning to obtain from WAVECAR.
Does anyone know if I am doing this right or I should do it in different way?
Thanks!
I need to calculate transition dipole moments for each k-vector k between valence n and conduction n' bands. I am thinking to use simple integral to find (for example x component of) t.d.m. :
dx= - e * integral (PSI*_n,k (x) * x * PSI_n',k (x) dx )
where PSI_n,k (x) is a real-space wavefunction:
PSI_n,k (r) = sum_G (C_n,k (G) * exp i(k+G)r )
C_n,k plane-wave coefficients with the corresponding G values I am planning to obtain from WAVECAR.
Does anyone know if I am doing this right or I should do it in different way?
Thanks!