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<body class='hmmessage'><div dir='ltr'>thank you Xavier for your replay<br><br><span id="result_box" lang="en"><span class="hps">As you know </span> <span class="hps">Mossbauer</span> <span class="hps">parameters vary</span> <span class="hps atn">with temperature</span><span class="hps"></span><br><span class="hps">my</span> <span class="hps">Mossbauer</span> <span class="hps">parameters are measured</span> <span class="hps">at room temperature.</span><br><span class="hps">how can</span> <span class="hps">we</span> <span class="hps">relate this</span> <span class="hps atn">measure (</span><span>at room</span> <span class="hps">temperature)</span> <span class="hps">to</span> <span class="hps">the calculated</span> <span class="hps">value</span> <span class="hps">at</span> <span class="hps atn">(</span><span>0k</span><span>)</span></span>.<br><br>for example : my material is paramagnetic at room temperature, antiferromagnetic at low temperature < 30K.<br>my measure is at room temperature, so my calculation will be for antiferro. case. i'm lost at this stage<img src="https://a.gfx.ms/Emoji_1F629.png" alt="Emoji" class="Emoji$1F629$ABA RenderedEmoji"><br><br>Regards<br>A<br><br><div><hr id="stopSpelling">Date: Wed, 17 Jul 2013 09:57:19 +0200<br>From: xavier.rocquefelte@cnrs-imn.fr<br>To: wien@zeus.theochem.tuwien.ac.at<br>Subject: Re: [Wien] temperature influence on EFGs calculations<br><br>
<div class="ecxmoz-cite-prefix">Which temperature effect do you want to
consider? <br>
Indeed, the effect of temperature on the atomic structure is
usually the more important one for EFGs... <br>
Thus one way to consider the temperature effect on these
properties is simply to consider different atomic structures
refined for different temperatures (volume expansion...). <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
Le 7/17/2013 9:44 AM, abdel Mar.. a écrit :<br>
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<div dir="ltr"><span id="ecxresult_box" lang="en"><span class="ecxhps"></span>Dear
Wien2k users<br>
<span class="ecxhps"><br>
is</span> <span class="ecxhps">there a</span> <span class="ecxhps">way to</span> <span class="ecxhps">include the </span><span class="ecxhps"> temperature effetc in the</span> <span class="ecxhps">calculation of the</span> <span class="ecxhps">Mossbauer</span>
<span class="ecxhps">parameters </span>( <span class="ecxhps">EFGs,
RTO)</span><span>.</span><br>
<span class="ecxhps"><br>
may be</span> <span class="ecxhps">with</span> <span class="ecxhps">in</span> <span class="ecxhps">case.in2</span><span>?</span><span>:
with switching to TEMP with a fixed value?</span><br>
<span class="ecxhps">TEMP</span> <span class="ecxhps">0000</span> <span class="ecxhps ecxatn">(</span><span>GAUSS</span><span>,</span> <span class="ecxhps">ROOT,</span> <span class="ecxhps">TEMP</span><span>,</span>
<span class="ecxhps">TETRA</span><span>,</span> <span class="ecxhps">ALL</span> <span class="ecxhps">eval)<br>
<br>
Best regards<br>
<br>
A<br>
<br>
<br>
</span></span> </div>
<br>
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