[Pw_forum] Figure of merit(ZT)

[Pascal Boulet]

Hello,

I guess nobody can answer you. You give no information about how you calculate these data: codes, technical conditions of calculations… 

How do you get ZT? 
What do you mean by with or without occupation?
What is "k-mesh": number of k-points?

Also, please give your affiliation, so we know whom we are discussing with.

Best regards
Pascal

-
Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.boulet at univ-amu.fr






Le 10 mai 2017 à 16:04, ade wale <adewaleakeem12 at gmail.com> a écrit :

> 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.
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