I am not able to figure out how to give h,k,l values to define x and z axis.
On Thu, Apr 9, 2020 at 8:39 PM Wasim Raja Mondal
wrote:
> Dear Prof. Blaha,
> Thank you for pointing it out. Do you have any
> guess value for putting h,k,l value in case.qtl file to define new
Dear Prof. Blaha,
Thank you for pointing it out. Do you have any
guess value for putting h,k,l value in case.qtl file to define new x and z
axis for V2O3 corundum structure?
Regards
Wasim
On Thu, Apr 9, 2020 at 2:13 AM Peter Blaha
wrote:
> But in that case you will NOT
Thank you very much for your comments Prof. Laurence. Your paper is one of my
references to do my set of calculations, and interprate my EELS data later on.
Basically h-REFeO3 (RE: Lu, Yb, Sc ..) is AFM basal plane with non-collinear
spins of Fe3+. Magnetism of Yb should contribute on c-axis
Treating the Ln atoms as core ignores the crystal field splitting. In my
opinion it is an approximation used in to get the calculation to converge,
except for La & Gd I cannot justify it.
The Hubbard +U puts the 4f very low in energy, in effect "shoves them out
of the way". Based upon our
Dear Prof. Laurence
Thank you. In the mentioned paper, they treated Yb 4f electrons as valance
while some for HoMnO3 or DyFeO3, treated 4f electrons as core. I do not know
what is the best approach?
For most h-LuFeO3 family there is experimentally a weak FM, and there are some
ideas on its
Let me turn this thread around a bit, as it seems to be endless. There are
several possible reasons you are not getting an AFM solution, the two main
ones being:
a) You are doing the calculation wrong.
b) It is not AFM.
What is the evidence that it should be AFM? Your opinion, or
uncontroversial
Dear Prof. Blaha
I did run simulation accordingly. The MMTOT increases as SCF cycles increases.
After 100 cycles I could not get convergence criteria (runsp_lapw -p -ec 0.0001
-cc 0.001). I will try to run it again, after 40 cycles I may switch to LDA+U
on Fe and Yb with following lines in
But in that case you will NOT get the splitting given in that paper, but
an approximate eg/t2g splitting.
The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in
between 3 oxygens.
Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:
Dear All,
Anybody have defined x
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