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Why different boundary conditions get different fermi level?
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Topic: Why different boundary conditions get different fermi level? (Read 3766 times)
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395235863
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Why different boundary conditions get different fermi level?
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on:
March 17, 2016, 15:12 »
Why different boundary conditions get different fermi level?
examples are given as pic.1
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Jess Wellendorff
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Re: Why different boundary conditions get different fermi level?
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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.
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Anders Blom
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Re: Why different boundary conditions get different fermi level?
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Reply #2 on:
April 7, 2016, 11:19 »
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.
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Why different boundary conditions get different fermi level?