Run x lapwdm -so -up
and look at the spin and orbital moments (vectorial) of the atoms there.
Peter
On 01/03/2018 09:22 AM, Stefaan Cottenier wrote:
Good morning Xavier,
These are the partial charges for the two different surface atoms, with
spin-orbit:
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.7094 (RMT=
2.2200 )
:PCS001: PARTIAL CHARGES SPHERE = 1
S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 1.1585 3.0936 1.4519 0.0044 1.0202 2.0734 0.0000 0.2461 0.3659
0.2540 0.5857 0.0000
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 5.7094 (RMT=
2.2200 )
:PCS002: PARTIAL CHARGES SPHERE = 2
S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL002: 1.1585 3.0936 1.4519 0.0044 1.0202 2.0734 0.0000 0.2461 0.3659
0.2540 0.5857 0.0000
And these are the partial charges for a cell suggested by sgroup, where
the two surface layers are equivalent:
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.7094 (RMT=
2.2200 )
:PCS001: PARTIAL CHARGES SPHERE = 1
S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 1.1585 3.0936 1.4519 0.0044 1.0202 2.0734 0.0000 0.2461 0.3659
0.2540 0.5857 0.0000
As you see, there are no differences at all.
I’m confident that this result is correct, only I’m in doubt why. I
would understand your reasoning for a free atom: spin-orbit along 001 or
00-1 would result in the same orbital occupations. No problem for a bulk
solid either: if you flip the moment 180 degrees, the ‘tip of the arrow’
‘sees’ the same environment in both cases. Yet I miss something for
these bulk slabs: in one case, the tip of the arrow sees vacuum, in the
other case it sees the underlying bulk. Why does that necessarily result
into exactly the same orbital occupations? As sgroup/initso make these
two surface layers equivalent, there must be a symmetry argument. And
it’s that one which I don’t get.
Best,
Stefaan
*Van:*Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *Namens
*Xavier Rocquefelte
*Verzonden:* dinsdag 2 januari 2018 21:31
*Aan:* wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
*Onderwerp:* Re: [Wien] zigzag potential interpretation
A piece of paper will be useful to discuss this point ;)
To my point of you, the picture is correct: Fe moment point inward and
outward. However, I think that for a given direction (c direction) the
001 and 00-1 orientation will lead to inward and outward respectively,
which will give the same spin moment and orbital moment. It is due to
the fact that the SO-effect will split the 3d orbitals similarly for the
001 and 00-1 orientations. Doing two calculations with 001 and 00-1
magnetization direction will lead to reverse the Fe moment for a given
surface, and thus you will have inward and outward, respectively.
In your calculations, you have both (inward and outward) for one
magnetization direction due to the surface termination.
The only limitation I see here is related to the definition of the Fermi
level which can lead to difficulties to properly distinguish the two
surfaces. Would it be possible that here is the problem? Are the partial
DOS exactly the same?
Best Regards
Xavier
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