[Pw_forum] Band gap

[Stefano Baroni]

They are not purely gamma, X, etc. The only way to tell their predominant character is to project them over a basis of Bloch states of definite wavevector (plane waves, for instance, or eigenvectors of a lattice-periodic Hamiltonian), and assign them the (approximate) wavevector that maximizes the overlap.

SB
 
On Jan 19, 2013, at 1:09 PM, ramzi alaya wrote:

> 
> 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.

---
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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