[Pw_forum] Figure of merit(ZT)

ade wale adewaleakeem12 at gmail.com
Wed May 10 16:04:36 CEST 2017


Dear all,
There is inconsistence in my ZT value for SrTiO3, when its pure 60atoms
(0.61 @ 800K with k-mesh of 1200, 0.57 @800k with k-mesh of 12) which is
very high compare to Pr doping 8% according to literature(0.21, 0.23 @
 800K,670K respectively) all without using occupation, even with occupation
  its too high(0.95 @800K with k-mesh of 12).

   But, my own Pr doping 8%(0.22, 0.24, 0.38 @ 750K, 800K,1150K
respectively,
    with k-mesh of 45) with occupation.
    Please what can I do.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170510/81318bd4/attachment.html>


More information about the users mailing list