<div>Dear Gabriele Sclauzero:</div>
<div>It is very kind of you to give me so detailed explanation ：）</div>
<div>Thanks again ：）<br><br></div>
<div class="gmail_quote">On Fri, Oct 2, 2009 at 2:51 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
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<div class="im"><br><br>xirainbow wrote:<br>> Dear all：<br>><br>> I know the example 22 give a transmission with spin-orbital effect.<br>><br>> Is the spin-orbital effect considered as perturbation？<br><br>
</div>No, it is not correct to say this in my point of view. The SO effect is included through<br>the use of so-called fully-relativistic pseudo potentials, as it is done in PWscf (see<br>Andrea Dal Corso and Adriano Mosca Conte, Phys. Rev. B 71 115106 (2005) for details).<br>
<div class="im"><br>> Does the pwcond.x use "Green function" method?<br><br></div>No, it uses a scattering state approach, which integrates numerically a scattering<br>equation in real space along the direction of transport (while in the perpendicular<br>
directions the PW basis of the PWscf calculation is retained).<br>See:<br>Hyoung Joon Choi and Jisoon Ihm, Phys. Rev. B 59, 2267 (1999)<br><br>for the method originally developed for norm-conserving PPs and:<br>Andrea Dal Corso, Alexander Smogunov, and Erio Tosatti, Phys. Rev. B 74, 045429 (2006)<br>
<br>for the extension to US-PPs with spin-orbit coupling.<br>
<div class="im"><br>> Can the pwcond.x deal with "voltage bias" condition?<br><br></div>No, it is built within the Landauer-Buttiker linear response theory, which gives the low<br>bias limit of the conductance.<br>
<br>Regards,<br><br>GS<br>
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<div class="im">____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br></div></blockquote></div>