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<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>Dear
all<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>I
am calculating rare-earth doped insulators.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>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 lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>Experiment
supports this fact.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>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 lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>Basically,
I calculated with GGA functional and have already applied DFT+U. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>I
get some f-orbital stayed in the valence band of host materials.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>In
this case, the energy of f-orbitals are underestimated.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>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 lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>My
questions are:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>Does
these kinds of situation usually happen in f-orbitals?<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>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 lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>Best
Regards,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif"'>Nakano<o:p></o:p></span></p>
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