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Yes there is but at the end it will be not far from DFT+U results. <br>
<br>
Indeed, Fabien Tran and Peter Blaha, at least, have implemented in
WIEN2k a series of hybrid approaches. <br>
<br>
In particular, you can use the semi-local hybrid potential modified
Becke-Johnson potential to have proper band gaps (as good as GW and
some times better). <br>
However, in your case, I believe that this choice is not the best (I
only believe, it could be interesting to do a test ...). <br>
<br>
Another possibility is to use onsite-hybrid functionals, which will
lead to a similar result than DFT+U. Indeed in this implementation,
only the chosen orbitals in the atomic spheres will be corrected
(onsite correction for a specific orbital as in DFT+U). <br>
This is a good choice because for realistic systems (many atoms) the
calculations are nearly as expensive as a regular LDA calculation. <br>
<br>
Finally, you have the possibility to use the full-hybrid functional.
Here the correction is applied to all atoms and orbitals. <br>
This last solution is very expensive in terms of calculation time
compared to an LDA calculation. Thus I imagine that in your case
(doped insulators) it will be quite tricky to realize such
calculations. <br>
<br>
These comments are based on my own experience and need to be
completed by more experts people in this field. But I hope it will
help you. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
Le 26/10/2012 10:01, <a class="moz-txt-link-abbreviated" href="mailto:hiroshi.nakano@sharp.co.jp">hiroshi.nakano@sharp.co.jp</a> a écrit :
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<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">Dear
all<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">I
am calculating rare-earth doped insulators.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">The
materials should have f-orbital between the host materials’
bandgap in density
of states(DOS).<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">Experiment
supports this fact.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">However,
in some cases, the DOS calculated with WIEN2k does not put
f-orbital inside the
host materials’ bandgap.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">Basically,
I calculated with GGA functional and have already applied
DFT+U. <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">I
get some f-orbital stayed in the valence band of host
materials.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">In
this case, the energy of f-orbitals are underestimated.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">In
other case, f-orbitals are inside the conduction band of
host materials, that
is, overestimated.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">My
questions are:<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">Does
these kinds of situation usually happen in f-orbitals?<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">Are
there any good way to calculate f-orbitals precisely except
DFT+U in WIEN2k?<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">Best
Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif""
lang="EN-US">Nakano<o:p></o:p></span></p>
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