boltZWan can only compute the electrical thermal conductivity. To compute ZT, you must have the total thermal conductivity. <html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"></head><body><div class="quote" style="line-height: 1.5"><br><br>-------- 原始邮件 --------<br>主题：[Wannier] Computing Figure of merit: Reg<br>发件人：Suresh A <suresh2007pgp19@gmail.com><br>收件人：wannier@quantum-espresso.org<br>抄送：<br><br><br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Respected Experts/Friends,<br></div> I am new one to wannier90. I have installed and ran transport examples for silicon and for CoSb3 to reproduce results successfully.In research papers they includes figure of merit (ZT) and electrical conductivity, Seebeck coefficients and thermal conductivity as a function of carrier concentrations. My question is<br></div><div> 1) How to calculate figure of merit from Boltzwann? I am asking this because the code produce electrical conductivity, Seebeck coefficients, and Thermal conductivity as a function of chemical potential.<br></div><div> 2) How to calculate electrical conductivity, Seebeck coefficients as a function of carrier concentration.<br></div><div><br>If one has to do seperate calculation to compute figure of merit and tranport coefficients as a function of carrier concentration from obtained results then I request your help to know these calculations.I am eagerly waiting for the valuable reply. Thanks in advance<br></div><div><div><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div><div><div style="margin-left:40px;text-align:right"> With Regards,<br></div><div style="text-align:right">A.Suresh,<br></div></div><div style="text-align:right">Research Scholar,</div></div><div style="text-align:right">Madurai Kamaraj University,<br></div></div><div style="text-align:right">Madurai.<br></div></div></div></div></div></div>
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