[Pw_forum] how to judge movement of HOMO and LUMO

Sclauzero Gabriele gabriele.sclauzero at mat.ethz.ch
Mon Jun 2 14:27:19 CEST 2014


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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Dr. Gabriele Sclauzero
Materials Theory - ETHZ
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

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