[Pw_forum] Band Offsets too large

[Mostafa Youssef]

Dear Dae Kwang Jun,

You also need 2 bulk calculations for AlAs and GaAs to get their band edges with respect to to their bulk electrostatic potentials. Then you can use the interface potential to align the band edges of the two semiconductors.  It looks like you missed this step.



Mostafa
MIT

<http://www.mail-archive.com/search?l=pw_forum@pwscf.org&q=from:%22Dae+Kwang+Jun%22>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160630/054b2d5a/attachment.html>