<div>Hello:</div><div>I wonder if this is the structure you would have to adopt<br></div><div>https://materialsproject.org/materials/mp-3050?formula=Y3Al5O12</div><div>Victor<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, November 25, 2022 at 2:40:11 PM UTC+3 alberto wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hello cp2k users,<br>I want to study a crystal of YAG (Y3Al5O12) doped with Yb3 +.<br><br>The cation Yb(III) tends to replace Y(III), since the two cations have very similar ionic radii.<br>Hence Yb

(III)   occupies the dodecahedral sites of the crystal.<br>However, in the scientific literature it is hypothesized that a small percentage of doping Yb(III)   can occupy the octahedral sites, i.e. Yb(III)   replaces Al(III)   cations.<br>This hypothesis is supported by recent spectroscopic evidence. The experimental data are present in the article <a href="https://doi.org/10.1016/j.jssc.2022.123577" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://doi.org/10.1016/j.jssc.2022.123577&source=gmail&ust=1669472324123000&usg=AOvVaw0mqBxGNcbeyn6VLzN70N93">https://doi.org/10.1016/j.jssc.2022.123577</a><div>  <img alt="Yb_YAG_splitting_orbitals.jpg" width="534px" height="401px" src="https://groups.google.com/group/cp2k/attach/47bc4ed1b686f/Yb_YAG_splitting_orbitals.jpg?part=0.1&view=1">  <br><br>I would like to succeed or evaluate the splitting of the f orbitals of the Yb3 + ion when it occupies the octahedral site of the crystal.<br><br>Is there any way I could deal with this kind of problem on CP2K?</div><div><br></div><div>I would have thought of bad structure or pdos calculations to extract this information (although I think it is not a simple thing and maybe it is not the correct way to go).<br>I have no experience with this type of calculations, but if you have suggestions I try to perform them following the guidelines of the exercise <a href="https://www.cp2k.org/exercises:2017_uzh_cmest:band" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/exercises:2017_uzh_cmest:band&source=gmail&ust=1669472324123000&usg=AOvVaw2kY0G5se6D1XXclLKyQtlY">https://www.cp2k.org/exercises:2017_uzh_cmest:band</a>.<br><br>Thanks for your help<br><br>Alberto<br></div></blockquote></div>

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