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<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">Good morning Xavier,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">These are the partial charges for the two different surface atoms, with spin-orbit:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.7094 (RMT= 2.2200 )<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:QTL001: 1.1585 3.0936 1.4519 0.0044 1.0202 2.0734 0.0000 0.2461 0.3659 0.2540 0.5857 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 5.7094 (RMT= 2.2200 )<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:QTL002: 1.1585 3.0936 1.4519 0.0044 1.0202 2.0734 0.0000 0.2461 0.3659 0.2540 0.5857 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">And these are the partial charges for a cell suggested by sgroup, where the two surface layers are equivalent:
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.7094 (RMT= 2.2200 )<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">:QTL001: 1.1585 3.0936 1.4519 0.0044 1.0202 2.0734 0.0000 0.2461 0.3659 0.2540 0.5857 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">As you see, there are no differences at all.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext">I’m confident that this result is correct, only I’m in doubt why. I would understand your reasoning for a free atom: spin-orbit along 001 or 00-1 would result in the same orbital occupations.
No problem for a bulk solid either: if you flip the moment 180 degrees, the ‘tip of the arrow’ ‘sees’ the same environment in both cases. Yet I miss something for these bulk slabs: in one case, the tip of the arrow sees vacuum, in the other case it sees the
underlying bulk. Why does that necessarily result into exactly the same orbital occupations? As sgroup/initso make these two surface layers equivalent, there must be a symmetry argument.
</span><span style="color:windowtext">And it’s that one which I don’t get.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:windowtext">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:windowtext">Stefaan<o:p></o:p></span></p>
<div style="mso-element:para-border-div;border:none;border-bottom:solid windowtext 1.0pt;padding:0cm 0cm 1.0pt 0cm">
<p class="MsoNormal" style="border:none;padding:0cm"><span style="color:windowtext"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="NL" style="color:windowtext;mso-fareast-language:NL-BE">Van:</span></b><span lang="NL" style="color:windowtext;mso-fareast-language:NL-BE"> Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>]
<b>Namens </b>Xavier Rocquefelte<br>
<b>Verzonden:</b> dinsdag 2 januari 2018 21:31<br>
<b>Aan:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Onderwerp:</b> Re: [Wien] zigzag potential interpretation<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p><span lang="EN-US">A piece of paper will be useful to discuss this point ;) <o:p>
</o:p></span></p>
<p><span lang="EN-US">To my point of you, the picture is correct: Fe moment point inward and outward. However, I think that for a given direction (c direction) the 001 and 00-1 orientation will lead to inward and outward respectively, which will give the same
spin moment and orbital moment. It is due to the fact that the SO-effect will split the 3d orbitals similarly for the 001 and 00-1 orientations. Doing two calculations with 001 and 00-1 magnetization direction will lead to reverse the Fe moment for a given
surface, and thus you will have inward and outward, respectively. <o:p></o:p></span></p>
<p><span lang="EN-US">In your calculations, you have both (inward and outward) for one magnetization direction due to the surface termination.
<o:p></o:p></span></p>
<p><span lang="EN-US">The only limitation I see here is related to the definition of the Fermi level which can lead to difficulties to properly distinguish the two surfaces. Would it be possible that here is the problem? Are the partial DOS exactly the same?
<o:p></o:p></span></p>
<p>Best Regards<o:p></o:p></p>
<p>Xavier <o:p></o:p></p>
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