<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hello,<div><br></div><div>I guess nobody can answer you. You give no information about how you calculate these data: codes, technical conditions of calculations… </div><div><br></div><div>How do you get ZT? </div><div>What do you mean by with or without occupation?</div><div>What is "k-mesh": number of k-points?</div><div><br></div><div>Also, please give your affiliation, so we know whom we are discussing with.</div><div><br></div><div>Best regards</div><div>Pascal</div><div><br><div apple-content-edited="true">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div>-<br><div style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="color: rgb(34, 187, 234); font-size: 14px; font-family: verdana; font-weight: 700;">Pascal Boulet</span> <span style="color: rgb(34, 187, 234); font-size: 11px; font-family: verdana;"><em>- MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE</em></span></div><div style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Aix-Marseille Université - </span><span style="font-size: 11px; font-family: verdana;">ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille</span></div><div style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div><font face="verdana"><span style="font-size: 12px; line-height: 22px;">Site : </span></font><font color="#22bbea" face="verdana"><span style="font-size: 12px; line-height: 20px;"><a href="http://madirel.univ-">http://madirel.univ-</a></span></font><font face="verdana"><font color="#22bbea"><span style="font-size: 12px; line-height: 20px;"><a href="http://amu.fr/pages_web_BOULET_PASCAL/annuaire">amu.fr/pages_web_BOULET_PASCAL/annuaire</a></span></font><span style="font-size: 12px; line-height: 22px;"> - Email : </span></font><a href="mailto:pascal.boulet@univ-amu.fr" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 12px; line-height: 20px; text-decoration: none;">pascal.boulet@univ-amu.fr</a></div></div><div><br></div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
</div>
<br><div><div>Le 10 mai 2017 à 16:04, ade wale <<a href="mailto:adewaleakeem12@gmail.com">adewaleakeem12@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><span style="font-size:12.8px">Dear all,</span><br style="font-size:12.8px"><span style="font-size:12.8px">There is inconsistence in my ZT value for SrTiO3, when its pure 60atoms</span><br style="font-size:12.8px"><span style="font-size:12.8px">(0.61 @ 800K with k-mesh of 1200, 0.57 @800k with k-mesh of 12) which is</span><br style="font-size:12.8px"><span style="font-size:12.8px">very high compare to Pr doping 8% according to literature(0.21, 0.23 @</span><br style="font-size:12.8px"><span style="font-size:12.8px"> 800K,670K respectively) all without using occupation, even with occupation</span><br style="font-size:12.8px"><span style="font-size:12.8px"> its too high(0.95 @800K with k-mesh of 12).</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> But, my own Pr doping 8%(0.22, 0.24, 0.38 @ 750K, 800K,1150K</span><br style="font-size:12.8px"><span style="font-size:12.8px">respectively,</span><br style="font-size:12.8px"><span style="font-size:12.8px"> with k-mesh of 45) with occupation.</span><br style="font-size:12.8px"><span style="font-size:12.8px"> Please what can I do.</span><br></div>
_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><br></div></body></html>