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Re: [abinit-forum] XANES


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  • From: fabiana dapieve <f.dapieve@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] XANES
  • Date: Wed, 20 Jan 2010 11:55:09 +0100
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the contributions to the DOS that you have to consider (s,p,d...)
depend on the absorption edge that you are considering. I would
suggest however (since it doesn't cost anything !) to consider, in
case you are at the K edge, also the d contribution for the partial
dos due to possible quadrupolar transitions, especially if there is a
non negligible hybridization in your system
moreover consider that you could, apart from comparing your absorption
signal to the DOS of unoccupied states, also perform a calculation of
the EELS signal, which allows you to understand better the absorption
signal

ciao



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