Dear Professor Laurence Marks,<br>Charge ordering has long been a generator of controversies. I'm wondering whether charge as measure from DFT can be used to identify charge ordering.<br><br>Thanks <br>Yundi<br><br><div class="gmail_quote">
2012/3/5 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<p>Charge, as measured from DFT, and valence (chemical bonding) are very, very different.</p>
<p>Without more information as to what you are asking, that is about the only answer available.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996" target="_blank">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote"><div class="im">On Mar 5, 2012 7:11 PM, "Yundi Quan" <<a href="mailto:quanyundi@gmail.com" target="_blank">quanyundi@gmail.com</a>> wrote:<br type="attribution"></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">
Does LAPW method always underestimate the chemical bonding? For example, Fe2+ and Fe3+ have the same charge around them.
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