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Dear WIEN2k users,<br>
<br>
I am really new to WIEN2k, and wondering if you could give your advice
and experience on following question concerning the crystal filed
splitting calculated from WIEN2k.
<br>
<br>
In order to understand if the pre-edge splitting appearing in the Fe
K-edge spectra (1s-4p transition) measured by emission-XANES on Fe2O3
[Groot et al. J. Phys.: Condens. Matter 21 (2009) 104207 <a
class="moz-txt-link-rfc2396E"
href="http://www.iop.org/EJ/abstract/0953-8984/21/10/104207/"><http://www.iop.org/EJ/abstract/0953-8984/21/10/104207/></a>],
is linked to crystal-filed splitting in 3d empty band. We did a very
preliminary ground state calculation using WIEN2k based on GGA+U (and
LSDA+U) with U = 4 eV structure to check the crystal field splitting in
empty d band above Fermi level.
<br>
<br>
As a result, we found that above 2-6 eV above Fermi level, the energy
of t2g is higher than that of eg. This result is similar to what
reported by Rollsman et al (PHYSICAL REVIEW B 69, 165107 (2004) <a
class="moz-txt-link-rfc2396E"
href="http://prola.aps.org/abstract/PRB/v69/i16/e165107"><http://prola.aps.org/abstract/PRB/v69/i16/e165107></a>)
on Fe2O3. In his calculation (GGA/LSDA+U , U= 4eV), the energy of t2g
is also higher than that of eg. So my question is why the t2g and eg
are reversed in DFT, but the Multiplet calculation gives contradictory
results (i.e from Groot et al.).
<br>
<br>
I noticed that Glatzel et al (PHYSICAL REVIEW B 77, 115133 (2008) <a
class="moz-txt-link-rfc2396E"
href="http://prola.aps.org/abstract/PRB/v69/i16/e165107"><http://prola.aps.org/abstract/PRB/v69/i16/e165107></a>)
reported that they obtained the "right" crystal field splitting using
(LDA+U, U=6 eV) from WIEN2k. So we wonder if we might missed
something in the calculations?
<br>
<br>
Thanks in advance for your help,
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<p class="MsoNormal"><a
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style="text-decoration: none;">Yang Ding</span></a><o:p></o:p></p>
<p class="MsoNormal">Staff Scientist<o:p></o:p></p>
<p class="MsoNormal">RM-B3180/Blgd-401<o:p></o:p></p>
<p class="MsoNormal"><span class="SpellE"><span style="" lang="FR">HPSynC</span></span><span
style="" lang="FR">@Advanced
Photon Source<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="FR">Argonne National <span
class="SpellE">Laboratory</span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="FR">9700 S. <span
class="SpellE">Cass</span> Avenue <o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="FR">Argonne, IL 60439<o:p></o:p></span></p>
<p class="MsoNormal">Phone: 630-252-6288<o:p></o:p></p>
<p class="MsoNormal">Email: <a class="moz-txt-link-abbreviated" href="mailto:yangding@aps.anl.gov">yangding@aps.anl.gov</a></p>
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