Dear David,<div><br></div><div> Thank you very much for your response and useful information.</div><div><br></div><div>Best regards,<br><br><div class="gmail_quote">2011/10/25 David Tompsett <span dir="ltr"><<a href="mailto:dat36@cam.ac.uk">dat36@cam.ac.uk</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi Shamik,<br><br>DFT+U can sometimes give a reasonable description of materials with some charge transfer (possibly also some Mott) insulating character eg. NiO. But it seems that in your case itinerant states are important to the band gap and in that case using Hybrid functionals that include exchange between all states (including itinerant ones) often helps eg. MnO. I think a full hybrid functional set will come out in an upcoming version of Wien2k?<br>
<br>Some references:<br>Tran et al.<br>PHYSICAL REVIEW B<span></span>
83,<span></span>
235118 (2011)<br><br>Best,<br>David.<br><br><div class="gmail_quote">2011/10/25 shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span><br><blockquote class="gmail_quote" style="border-left:1px solid rgb(204, 204, 204);margin:0pt 0pt 0pt 0.8ex;padding-left:1ex">
<div><div></div><div class="h5">
<br clear="all"><div>Dear wien2k users,</div><div><br></div><div> We all know that LSDA (or GGA)+U can be used successfully for a Mott-Hubbard insulator. Anisimov et al. [PRL 99, 156404 (2007)] have described that for a charge transfer insulator we need to use LDA+DMFT for modelling their band structure properly. Now my question is : </div>
<div><br></div><div>(1) Is their any option in wien2k by which we can use LDA+DMFT?</div><div><br></div><div>(2) In our calculation after applying GGA+U (U for d orbital of TM) we saw that although there are a band gap between spin up & spin dn d DOS of transition metal, there are ligand (O p) DOS at Fermi Energy which is making our material metallic while experimentally it is an insulator [conductivity ~ 10^(-7)]. Here should we apply some value of U (say 0.15 Ry) for O p orbital also?</div>
<div><br></div><div>(3) Any other advice regarding to this problem will be highly appreciated.</div><div><br></div><div>Thanks in advance.</div><div><br></div><div>yours faithfully,</div>-- <br><font color="#888888">Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA<br>
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