<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<br class="">
<div>
<blockquote type="cite" class="">
<div class="">On 29 Nov 2015, at 03:09, Suresh A <<a href="mailto:suresh2007pgp19@gmail.com" class="">suresh2007pgp19@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<div class="">
<div class="">Respected Experts/Friends,<br class="">
</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 class="">
</div>
<div class=""> 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 class="">
</div>
</div>
</div>
</blockquote>
<div><br class="">
</div>
<div>As already pointed out, you need to calculate the lattice contribution to the thermal conductivity with some other code if you want to have realistic estimate of ZT.</div>
<br class="">
<blockquote type="cite" class="">
<div class="">
<div dir="ltr" class="">
<div class=""> 2) How to calculate electrical conductivity, Seebeck coefficients as a function of carrier concentration.<br class="">
</div>
</div>
</div>
</blockquote>
<div><br class="">
</div>
<div>You need to use the values as a function of the chemical potential, and use the Density of States (also output [optionally] by BoltzWann, see the user guide) to relate the chemical potential with the doping and temperature you want to consider.</div>
<div>The procedure is described at the end of the BoltzWann paper (Comp. Phys. Comm., 2014, 185, 422-429), see end of page 428 - beginning of 429.</div>
<div><br class="">
</div>
<div>Giovanni</div>
<br class="">
<blockquote type="cite" class="">
<div class="">
<div dir="ltr" class="">
<div class=""><br class="">
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 class="">
</div>
<div class="">
<div class="">
<div class="">
<div class="">
<div class="gmail_signature">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div class="">
<div class="">
<div class="">
<div style="margin-left:40px;text-align:right" class=""> With Regards,<br class="">
</div>
<div style="text-align:right" class="">A.Suresh,<br class="">
</div>
</div>
<div style="text-align:right" class="">Research Scholar,</div>
</div>
<div style="text-align:right" class="">Madurai Kamaraj University,<br class="">
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<div class=""><br class="">
</div>
<br class="">
<div class="">
<div class="">-- </div>
<div class="">Giovanni Pizzi</div>
<div class="">Post-doctoral Research Scientist</div>
<div class="">EPFL STI PRN-MARVEL</div>
<div class="">Room MED2 1326</div>
<div class="">Station 9</div>
<div class="">CH-1015 Lausanne (Switzerland)</div>
<div class="">Phone: +41 21 69 31124</div>
<div class=""><br class="">
</div>
</div>
</body>
</html>