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Dear Mohammed,
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<div class="">once you compute the projected k-resolved DOS (projwfc.x, Wannier90, you name it...) the “procedure” has very little to do with Quantum Espresso and much more with theory of topological insulators.</div>
<div class="">Hence, I suggest you to give a look at some review papers on the subject and spend some time on them. A good recent one is <a href="https://doi.org/10.1103/RevModPhys.88.021004" class="">https://doi.org/10.1103/RevModPhys.88.021004</a> (have a
look at Fig.1 for instance, it is quite clear) but there are many others.</div>
<div class="">The band inversion is literally an inversion of the character of bands (e.g. an s-band and a p-band, or a p-band and a d-band, ...), that happens in a small region in k-space. So you have two bands crossing each other with well defined orbital
character and in a small region of k-space (for instance around the Gamma point) one of the two band (for instance an s-band) gets the character of the other band (e.g. p-band) and viceversa (Fig. 1 is quite perspicuous). Actually, you can have band inversion
even without spin-orbit coupling; however SOC is quite fundamental to open a gap.</div>
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<div class="">HTH</div>
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<pre class="moz-signature" cols="72" style="background-color: rgb(255, 255, 255);">Antimo Marrazzo
Doctoral Assistant
EPFL STI IMX THEOS
ME-D2 1019 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)</pre>
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<div class="">Il giorno 21 gen 2017, alle ore 11:27, Mohammed Ghadiyali <<a href="mailto:m786g@live.co.uk" class="">m786g@live.co.uk</a>> ha scritto:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Hi All,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I 'm working on band structure of stanene - <span class="">with and with spin orbit coupling (SOC)</span>. I have been able to replicate the </div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">results but I 'm not<span class="Apple-converted-space"> </span><span style="font-size: 12pt;" class="">getting how should I detect the band inversion due to SOC. I have performed the k resolved DOS </span></div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-size: 12pt;" class=""></span><span style="font-size: 12pt;" class="">for the same, but </span><span style="font-size: 12pt;" class="">I am not to determine any thing conclusive.</span></div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">In short, can some one inform me procedure of finding if there is a band inversion in the band structure due to SOC or not.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Regards,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Ghadiyali Mohammed Kader</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">University of Mumbai.</div>
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