If you want that the z-axis points towards a neighboring atom,
typically, such a h,k,l for the z-axis is simply the "approximate"
difference vector between 2 atoms.
For x it is then a bit more difficult, because it should be another
"difference vector", but the h,k,l must be in addition orthogonal to the
z-direction.
Am 10.04.2020 um 02:39 schrieb Wasim Raja Mondal:
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 <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>> wrote:
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 and z axis such that d
orbital come
> close to oxygen lob. How can I do that after observing polyhedral
> data. For example, I am giving an example of V atom surrounded by
oxygen
> polyhedral....
>
> Bond: l(V3-O4) = 2.11146(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 8 O4 O 0.55347 0.75000 1.05347 ( 0, 0, 1)+ x, y, z
>
>
>
>
> Bond: l(V3-O1) = 2.11146(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 5 O1 O -0.05347 0.75000 0.75000 (-1, 0, 0)+ x, y, z
>
>
>
> Bond: l(V3-O2) = 2.01618(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 6 O2 O 0.44653 0.25000 0.94653 ( 0, 0, 0)+ x, y, z
>
>
>
> Bond: l(V3-O5) = 2.01617(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 9 O5 O 0.05347 0.25000 1.25000 ( 0, 0, 1)+ x, y, z
>
>
>
> Bond: l(V3-O6) = 2.11146(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 10 O6 O 0.25000 0.75000 0.44653 ( 0, 0, 0)+ x, y, z
>
>
>
> Thanks
>
> Wasim
>
>
>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
_______________________________________________
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