Thanks Giuseppe,
I actually want to passivate the bottom of Si and Ge surfaces, as well
as one edge of a 2D nanoribbon (antimonene).
I believe fractional charge H atoms would not be useful for these
kinds of materials. Right?
I was not aware of this strong dopant effect, but I'd be interested in
reading more about it if you have any reference to suggest.
Thank you,
Matthieu
Giuseppe Mattioli <[email protected]> a écrit :
Dear Matthieu
I don't know which surface you want to passivate, but remember that
H can also have a strong dopant effect on surfaces (e.g., a large
upward shift of both band edges, which has been measured on
C-diamond). Therefore, I used to passivate the unreconstructed end
of III-V slabs with *pseudo* H atoms, having fractional charge which
simulate a bulk environment surrounding the bottom layer of the
slab. They used to be in the online library but they are not anymore
(maybe for good reasons which I don't know). If you want to try I
can send you the UPF files. They are NC VBC pseudopotentials which
should not require more than ecutwfc=40: after all you are not
interested in structural rearrangement but you only need electronic
passivation of surface states.
HTH
Giuseppe
Quoting Matthieu Fortin-Deschênes <[email protected]>:
Hi all,
I want to use hydrogen to passivate the bottom surface of a surface
slab. However, I notice that H PPs usually require a high ecutwfc,
which restricts the size of the system I can consider.
Are there any PPs with lower required ecutwfc available for that purpose?
And would this negatively effect the accuracy of the calculations
on the other side of the surface slab?
Thank you,
Matthieu Fortin-Deschênes
Polytechnique Montréal
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <[email protected]>
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