[Pw_forum] Band gap

[ramzi alaya]

Dear Stefano
If we made calculations with a supercell to treat the case of alloys, we actually aliasing Brillouin zone to the gamma point. The states of type X are thus in gamma. My question is how I can identify among the states which we observe in gamma, those from gamma, X or L etc.
From: baroni at sissa.it
Date: Sat, 19 Jan 2013 11:18:32 +0100
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Band gap

On Jan 19, 2013, at 9:24 AM, ramzi alaya wrote:Hi everyone,
When we want to use a supercell to treat the case of alloys, we are actually folding of the Brillouin zone to the point gamma, how to determine the energy gap from the band structure
 (? - ? and ? - X).

As usual, I would say: E(gap)=E(LUMO)-E(HOMO)
SB


---Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013)
I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck



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