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Do you think the DZVP-MOLOPT-SR-GTH basis set for Al, O, Y and Yb is a good basis? <br></div><div><br></div><div>Dear Albert</div><div>I believe, to my humble opinion,</div><div>whatever variances you would study for Yb3+</div><div>would be curious.</div><div>Personally, I am curious:<br></div><div>in 1989, I had my first laser engineering with YAG and Phosphate Glass 50 cm rods</div><div>nano-pulsing once in 2 seconds to cool; the condensers were half meter.</div><div>"-) <br></div><div>Best.</div><div>Victor<br></div><div><br></div><div> <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 25, 2022 at 8:51 PM alberto <<a href="mailto:albesantonocito@gmail.com">albesantonocito@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thanks for your advice.<br>So I try to do a PDOS calculation.<br>Do you think the DZVP-MOLOPT-SR-GTH basis set for Al, O, Y and Yb is a good basis?<br>I also thought of using the PBESOL hybrid base (in the manual I found this: HYB_GGA_XC_LC_WPBESOL_WHS which is the one with which I optimized the entire structure)<br><br>Alberto<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 25 novembre 2022 alle 17:48:39 UTC+1 <a href="mailto:volk...@gmail.com" target="_blank">volk...@gmail.com</a> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div></div><div>According to my experience,</div><div>when one calls for PDOS,</div><div>CP2K prints each type of state for each type of atom in a separate column.</div><div>Therefore, I think, if you have one Yb3+ substitution, you would be able to read energies of its s, p, d and f electron states</div><div>according to the definition of the basis you use.</div><div><br></div><div>Victor <br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, November 25, 2022 at 5:38:45 PM UTC+3 alberto wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thanks Victor,<div><br>I have already done some calculations starting from that structure.<br>I replaced an octahedral Al(III) cation in the cell with Yb(III) and optimized the structure with PBEsol and basis set MOLOPT to see how the structure was distorted.<br>But now I would like to find a way to evaluate the splitting of the f orbitals of Yb(III) when it is in that site in the crystal.<br><br><div><br></div><div>Alberto <br><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 25 novembre 2022 alle 15:21:27 UTC+1 <a rel="nofollow">volk...@gmail.com</a> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hello:</div><div>I wonder if this is the structure you would have to adopt<br></div><div><a href="https://materialsproject.org/materials/mp-3050?formula=Y3Al5O12" rel="nofollow" target="_blank">https://materialsproject.org/materials/mp-3050?formula=Y3Al5O12</a></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:0px 0px 0px 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" rel="nofollow" target="_blank">https://doi.org/10.1016/j.jssc.2022.123577</a><div> <img alt="Yb_YAG_splitting_orbitals.jpg" src="https://groups.google.com/group/cp2k/attach/47bc4ed1b686f/Yb_YAG_splitting_orbitals.jpg?part=0.1&view=1" width="534px" height="401px"> <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" rel="nofollow" target="_blank">https://www.cp2k.org/exercises:2017_uzh_cmest:band</a>.<br><br>Thanks for your help<br><br>Alberto<br></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
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