<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div>On Feb 18, 2010, at 6:46 AM, <a href="mailto:yukihiro_okuno@fujifilm.co.jp">yukihiro_okuno@fujifilm.co.jp</a> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><br>Dear PWSCF users.<br></div></blockquote><div><br></div>Hi, Yiukihiro:</div><div><br><blockquote type="cite"><div>I want to calculate the band off set of semiconductor's hetero junction.<br>(semiconductor A/B junction)<br>In order to calculate the band offset value of valence band at the<br>interface,<br>I knew the average potential of electrostatic potential, must be<br>calculated<br>in the super cell calculation of A/B hetero junction.<br>(Baldereschi, et al Phys. Rev. Lett vol61 734 ) and the eigenvalue of<br>valence band top of semiconductors A and B, independently.<br>The band offset is defined by<br><br>Band offset of valence band = (Ea-Eb)+(delta V),<br><br>where Ea and Eb is the eigenvalue of the valence band top of the K.S.eq and<br>deltaV is<br>the difference of the average of the electrostatic potential of bulk like<br>region of<br>A and B semiconductor in the supercell.<br><br>By the way, why the reference energy of the eigenvalue of the Kohn-Sham<br>equation<br>is the average of electro static potential ? </div></blockquote><div><br></div>because that average (which is ill-defined) is arbitrarily set to zero in PWscf (or at least it used to be so when the above mentioned paper was written).</div><div><br><blockquote type="cite"><div> Where in the formalism, the<br>K.S eq refers<br>the average of the electro static potential ?<br></div></blockquote><div><br></div>nowhere, explicitly. it is just the G=0 component of the potential. being ill-defined (as said), it is set to zero. *HENCE* the eigenvalues are referred to it (if you shift the average, the eigenvalues are all shifted accordingly).</div><div><br></div><div>hope this is clear enough</div><div><br></div><div>Stefano</div><div><br></div><div>
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"><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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