Author Topic: Why different boundary conditions get different fermi level?  (Read 3766 times)

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Offline 395235863

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Why different boundary conditions get different fermi level?
examples are given as pic.1

Offline Jess Wellendorff

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Re: Why different boundary conditions get different fermi level?
« Reply #1 on: March 18, 2016, 10:05 »
Changing a boundary condition may shift the electronic eigenvalue spectrum, and therefore also the Fermi level. Look slike you also used different k-point samplings. This will definitely result in a shift of the Fermi level, but may not affect band energy differences much.

Offline Anders Blom

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And, most importantly, the absolute value of the Fermi level doesn't mean anything, since you don't know the energy zero-point reference. All band structures are always reported relative the Fermi level  and that's typically all that matters.