<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Satya,<div class=""><br class=""></div><div class="">it is not that easy (at least for me) to provide an answer to your question using the data you have provided. Maybe the output files (of scf and bands) and a plot of your band structure might help to infer if there is any issue in your calculation.</div><div class=""><br class=""></div><div class="">However, before wondering whether you get a metal whereas experiments measure a gap, you should also check that you are simulating a system that is as close as possible to the experimental one (in terms of thickness and/or surface orientation of both ZnO and Si, and so on). As far as the atomic positions are concerned, they look reasonable. It seems (if I’m not wrong) that you are trying to match a Si(100) surface with a ZnO(0001) surface, aren’t you? Is this what you expect?</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div class="">
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: http://www.researcherid.com/rid/A-1951-2009<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele/home" class="">https://sites.google.com/view/giovanni-cantele/home</a></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">On 28 Apr 2022, at 07:09, Satyasiban Dash ph19d005 <<a href="mailto:ph19d005@smail.iitm.ac.in" class="">ph19d005@smail.iitm.ac.in</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Dear Users</div><div class=""> I have been trying to calculate a heterostructure with a slab model. I have followed most of the examples given in the forum and tried it still I am getting a metallic band structure. I have used the K-path generation tool provided in "material project" website to generate k-path. I have given the scf and <a href="http://bands.in/" class="">bands.in</a> file as attached files. Please have a look. Experimentally this system has a wide band gap.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Thanks.</div><div class="">Satya</div><div class="">Research Scholar</div><div class="">IIT Madras.<br class=""></div></div>
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