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<DIV><FONT face=Arial size=2>Dear all,</FONT></DIV>
<DIV><FONT face=Arial size=2>Few months ago I submitted the post here regarding
the calculation of electronic structure of VOxHy compound. I followed advices
which I got here related to chooice of RMTs, RKmax, etc.. and ended with
compound which shows metallic behavior. According to DC conductivity measurement
the investigated compound is semiconducting with bang gap of around 0.64 eV.
Then I tried DFT calculation using LSDA+U approach, and obtained this time Fermi
level just slightly below the top of valence band and the width of band gap
strongly dependent of the value of U. For instance for U=0.6 eV Eg=2.1 eV, U=4
eV, Eg=0.7 eV. The question is about reliability of the applied method i.e.
which value of U is recommendable for 3d electrons of V? There are also changes
in DOS with the change of U.</FONT></DIV>
<DIV><FONT face=Arial size=2>Regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Igor</FONT></DIV>
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