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Dear Mitsunori Nakamoto,<br>
I beleive that the NMR module implemented in wein2k concerns only the
calculation of the chemical shift and not the Fermi contact shift. Is
is therefore normal to find a value close to the one of LiCl, since the
chemical shift range for Li in diamagnetic compounds is really narrow.
In order to compute the Fermi contact shift, in a spin polarized
calculation, you should use the HFF (hyperfine field) value linked to
the electronic spin density at the nucleus and also the experimental
magnetic susceptibility in order to compute the Fermi contact shift at
the temperature of the NMR experiment.<br>
You can see also refs :<br>
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<p class="MsoNormal" style="margin-left: 21.3pt; text-indent: -21.3pt;"><b
style=""><span style="font-family: "Arial","sans-serif";" lang="EN-US">NMR
study of the LiMnPO<sub>4</sub>.OH and MPO<sub>4</sub>.H<sub>2</sub>O
(M = Mn, V) homeotypic phases and DFT calculations<o:p></o:p></span></b></p>
<p class="MsoNormal" style="margin-left: 21.3pt; text-indent: -21.3pt;"><span
style="font-family: "Arial","sans-serif";" lang="EN-US"><span style="">
</span>A. Castets, D. </span><span
style="font-family: "Arial","sans-serif";">Carlier</span><span
style="font-family: "Arial","sans-serif";">, </span><span
style="font-family: "Arial","sans-serif";">Y.
Zhang, F. Boucher, <span style="">N. Marx</span>, R.
Gautier, E. Le Fur, L. Le Pollès, <span style="">L.
Croguennec, and M. Ménétrier<o:p></o:p></span></span></p>
<p class="MsoNormal" style="margin-left: 21.3pt; text-indent: -21.3pt;"><span
style="font-family: "Arial","sans-serif";"><span style=""> </span></span><i><span
style="font-family: "Arial","sans-serif";" lang="EN-US">Solid
State NMR, special issue: </span></i><i style=""><span
style="font-family: "Arial","sans-serif"; color: black;" lang="EN-US">Solid
State NMR of Materials for Energy
Storage and Conversion</span></i><span
style="font-family: "Arial","sans-serif"; color: black;" lang="EN-US">,
2012,
42, </span><span style="font-family: "Arial","sans-serif";"
lang="EN-US">42–50.<o:p></o:p></span></p>
<span style="font-family: "Arial","sans-serif";" lang="EN-US"><span
style=""> </span></span><small><small><b style=""><span
style="font-family: "Arial","sans-serif";" lang="EN-US">Multinuclear
NMR and DFT calculations on the LiFePO<sub>4</sub>.OH
and FePO<sub>4</sub>.H<sub>2</sub>O homeotypic phases</span></b></small></small><span
style="font-family: "Arial","sans-serif";" lang="EN-US"> <o:p></o:p></span>
<p class="MsoNormal" style="margin-left: 21.3pt;"><span
style="font-family: "Arial","sans-serif";">A.
Castets, D. Carlier, Y. Zhang, F. Boucher, N. Marx<span style="">,</span>
L. Croguennec<span style="">,</span> M. Ménétrier<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left: 21.3pt;"><i style=""><span
style="font-family: "Arial","sans-serif";" lang="EN-US">J. Phys. Chem.
C</span></i><span style="font-family: "Arial","sans-serif";"
lang="EN-US">, 2011, 115, 16234-16241.<span style=""><o:p></o:p></span></span></p>
<span style="font-size: 10pt; font-family: "Arial","sans-serif";"
lang="EN-US"><span class="FirstName"><i style=""><span
style="font-family: "Arial","sans-serif";"></span></i></span><b><o:p></o:p></b></span>Regards<br>
Dany Carlier<br>
<br>
On 13/11/2013 11:20, Nakamoto, Mitsunori wrote:
<blockquote
cite="mid:383BF8A9756B534989BCE5A3E777C615011D092274AD@JPTKYXMS204.jp.sony.com"
type="cite">
<pre wrap="">Dear WIEN2k users and developers,
I'm Mitsunori, an engineer in Sony. I'm interested in calculating NMR contact shifts by using the NMR module recently implemented in WIEN2k (v13). I have a question about NMR calculations in spin-polarized cases.
First, the calculations on a paper (Phys Rev B 85, 245117) were tested, and the results were confirmed to be reproduced. Then I moved on shift calculations in more complicated materials, for example, Li6CoO4 as shown in a paper (Phys Chem C 116 27393, it seems they don't use the NMR module in WIEN2k). I expected to obtain similar values also by the NMR module, but it failed. The obtained ppm value for Li in Li6CoO4 is almost same as that in LiCl (reference material), which means the shift is nearly 0.
My SCF calculation is the spin-polarized one and the result shows that the electronic state is as expected (S=6 per unit cell by -up setup). DOS is same as the one in the paper above. I wonder if my calculation procedure for NMR shifts is correct or not. My procedure is as follows:
x_nmr_lapw -mode in1 -nodes ** -up -p -scratch /scr/**up/
x_nmr_lapw -up -p
This procedure is repeated for -dn in another directory by using the same SCF result. I mean,
x_nmr_lapw -mode in1 -nodes ** -dn -p -scratch /scr/**dn/
x_nmr_lapw -dn -p
Then I summed up ppm values from these calculations. Is this a right way or not? Is there any important parameters as for this type of calculation?
Any advice would be appreciated. Thank you in advance.
Mitsunori Nakamoto
<a class="moz-txt-link-abbreviated" href="mailto:Mitsunori.Nakamoto@jp.sony.com">Mitsunori.Nakamoto@jp.sony.com</a>
Sony Corporation
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</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Mme Dany CARLIER-LARREGARAY
ICMCB-CNRS
Maître de conférences - Université Bordeaux1
33 +5 40 00 35 69</pre>
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