From the abstract of the paper you cited in your last mail I gather that
this an alloy. So I suspect that there is some cite disorder with Co as
well as Ga occupying the lattice sites randomly?
In that case Co would have a number of different configurations, due to
the random distribution, tha
Dear Prof. Pieper,
the answers are as follows,
*I understand that this is an alloy? If yes, what kind of supercell do you
use to model the system?*
I do not used any supercell configuration. The case.struct file contains
the two atoms as given below.
*Are these t2g and eg symmetries actually pr
Not really a comment, just a few questions one might consider (I
probably would, but I am half an expert at best):
I understand that this is an alloy? If yes, what kind of supercell do
you use to model the system? Are these t2g and eg symmetries actually
present in all possible configuration
Dear Prof. Lyudmila Dobysheva
Thanks for your reply. There was a old paper on this alloy, which show
similar kind of results, ie. deep pseudo gap with finite states at Ef.
please see the link below
http://iopscience.iop.org/article/10.1088/0305-4608/12/2/009/meta
In this article they discussed t
25.01.2017 20:43, venkatesh chandragiri wrote:
I want to explain the negative temperature co-efficient of Co50Ga50
alloy using DFT. For this, I have run the SCF calculation using
experimental XRD parameters with simple spin polarized case.
I am not familiar with this problem so very quick and m
Dear Wien2k users,
I want to explain the negative temperature co-efficient of Co50Ga50 alloy
using DFT. For this, I have run the SCF calculation using experimental XRD
parameters with simple spin polarized case. Although, I have seen a sharp
fall of DOS around the Ef in total DOS, there have been
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