Dear Rajdeep Banerjee,
the following paper
http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.101.046405
and related work in the Pasquarello group (EPFL) could also be of help to solve
your problem.
Best,
GS
Dear all,
I want to look at the movement of valence band maxima (VBM / HOMO)
and conduction band minima (CBM/LUMO) of a semiconductor for different values
of applied tensile strain. The problem is how to fix a reference point to look
at such a movement?
1. I can put Fermi energy as reference ... but for a semiconductor it doesn't
mean anything as long as its in the band gap
2. I can put VBM as Fermi level and take that as reference ... but then I won't
see VBM movement
3. I can use mid-point between HOMO and LUMO ... but then both the band edges
will shift by same amount
4. I can fix an arbitrary point in the band gap as reference and check the
movement without any shift ... but I'm a bit sceptical about this chice though.
Please advise. Thanks in advance.
warmest regards,
Rajdeep Banerjee
JNCASR
Bangalore, India
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