band offset
Posted: Wed May 31, 2006 10:48 am
I have done two calculations for systems AX and BX using the same augmentation energy. Is the following definition of the band offset correct?
Bandoffset = (VBM(AX) - avpot(X)) - (VBM(BX)-avpot(BX))
where I use the notation
VBM (AX) = valence band maximum of AX
avpot (X) = average electrostatic potential at atom X
<span class='smallblacktext'>[ Edited ]</span>
Bandoffset = (VBM(AX) - avpot(X)) - (VBM(BX)-avpot(BX))
where I use the notation
VBM (AX) = valence band maximum of AX
avpot (X) = average electrostatic potential at atom X
<span class='smallblacktext'>[ Edited ]</span>