<div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:#0b5394">Dear RajKamal,</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:#0b5394">The easiest way to ascribe the oxidation state is looking at the magnetic moments. The charges, for instance Bader charges, will almost always different then the "oxidation states". Careful look at the magnetic moments, integrated DOS(upto Fermi level) and PDOS will give you the correct answer. </div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:#0b5394"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:#0b5394">You can write to me for more details.</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div>Regards,<br>*************************************************************************<br>Dr. Mudit Dixit<br>Post-Doctoral Fellow<br>Department of Chemistry,<br>Bar-Ilan University,<br>Mob:+972-0546122572<br><br>************************************************************************</div></div></div></div>
<br><div class="gmail_quote">On Thu, Oct 1, 2015 at 12:12 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">Dear <span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">Rajkamal.A.</span></p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">"Oxidation state" is a chemical concept, that is, a literally meta-physic (beyond nature) concept. :-)</span></p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">In the case of DFT calculations you should first choose a charge partitioning scheme, which is a (somewhat arbitrary) method to assign charge density to atoms. There are many possible approaches: Lowdin, Mulliken, Bader, ... But you will rarely obtain a net charge like 2.0 or 4.0 of a Mn(II) or Mn(IV) site in the case of solid state compounds, for a series of good reasons that I cannot explain here. Nevertheless you can calculate *trends* in charge populations that (if you are not out of luck) lead you to assign "oxidation states" to atoms. You may want to read the following papers which can enlighten you on this interesting problem:</span></p>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">Raebiger, H.; Lany, S.; Zunger, A. Nature 2008, 453, 763.</span></p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">Bo Wang, Shaohong L. Li, and Donald G. Truhlar J. Chem. Theory Comput 2014, 10, 5640</span></p>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">An interesting example regarding Mn oxides is contained in the SI of my recent paper</span></p>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">J. Am. Chem. Soc. 2015, 137, 10254</span></p>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">HTH</span></p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">Giuseppe</span></p><span class="">
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">On Wednesday, September 30, 2015 10:18:35 PM Raj kamal wrote:</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> dear QE experts</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> i am working on Lithium ion batteries. In this i need to calculate</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> oxidation state of particular atoms Mn in such as LiMn2O4 materials. please</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> guide me how to calculate oxidation state for particular material in QE and</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> tags which i need to use.thanks in advance.</p>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"> Giuseppe Mattioli </p>
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