Author Topic: Bismuth  (Read 54 times)

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Offline NW

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Bismuth
« on: February 9, 2018, 10:09 »
Hello,

I tried to build a Bismuth nanowire but it is not possible in VNL due to lattice structure of Bi (Rehombohedral). Is there any solution for this problem in VNL?

Thanks

Offline NW

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Re: Bismuth
« Reply #1 on: February 9, 2018, 10:32 »
Thanks Berna but as I know to build a nanowire in VNL we need a structure in cubic form (simple, Fcc, Bcc).

Offline NW

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Re: Bismuth
« Reply #2 on: February 12, 2018, 08:10 »
ATK expert,
Could you please help me how I can build a bismuth nanowire in [110] and [111] directions?

Many thanks

Offline Petr Khomyakov

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Re: Bismuth
« Reply #3 on: February 12, 2018, 10:09 »
I think you can transform the primitive unit cell to a cubic cell, using Supercell plugin (choose face-centered cubic cell) in the Builder, and then use NW plugin as usual.

Another option would be to cleave the NW in the desired crystallographic direction (which should coincide with the NW axis) using the Cleave tool in the Builder.  Choose proper in-plane lattice vectors and then create a NW by increasing the lattice parameters (i.e. adding vacuum), and then manually delete some atoms to have a proper shape (faces) of the NW.

Offline Ulrik G. Vej-Hansen

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Re: Bismuth
« Reply #4 on: February 12, 2018, 10:12 »
To add to Petr's approach, you will also need to manually specify the Lattice type of the structure as, for example, Simple Cubic, under Bulk Tools -> Lattice Parameters. The you can create a nanowire. However, note that the last step may introduce a little strain in the structure, so you should make sure to relax the nanowire if needed.