Dipole matrix elements and interband polarization

[kaynat_kalvi]

Hi,
Is there any way to apply electric field to cubic/fcc periodic solids? and calculate the dipole moment matrix, and polarization matrix?

[ahampel]

Hi,

Is there any way to apply electric field to cubic/fcc periodic solids?

Yes you can use https://www.vasp.at/wiki/index.php/LCALCEPS to do so. However, an electric field in a metallic bulk system would be a problem. Also consider this theory page: https://www.vasp.at/wiki/index.php/Berr ... ric_fields . This will also calculate ion-clamped static dielectric tensor, the Born effective charge tensors, and the ion-clamped piezoelectric tensor of the system.If you mean the transition dipole matrix elements by that, you can calculate them using LOPTICS? In any way I think this tutorial might answer most of your questions: https://www.vasp.at/wiki/index.php/Diel ... ric_fields . Can you please have a look at let me know if something is still unclear?

Best regards,
Alex