20 Mar
2009
20 Mar
'09
1:24 a.m.
Hi, I am trying to simulate the XANES spectra of erbium in a interstitial site of ZnO, now I am looking for the changes if the erbium atom is not in the center of the site. I done some simulations but I don´t get any change in the spectra with the distortion of the site. Is this possible? I attach the figure of the simulations and the inp files. Thanks, euG
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Eugenio Otal