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QuantumATK => General Questions and Answers => Topic started by: mmg016 on February 5, 2018, 17:11

Title: unconventional supercell of a surface
Post by: mmg016 on February 5, 2018, 17:11

Dear all,

How can I build an unconventional supercell of a crystal surface using VNL Builder. For eg., how can I construct a p(sqrt(3)Xsqrt(3)) unit cell of an Fe(111) surface?

Thanks,
mmg016

Title: Re: unconventional supercell of a surface
Post by: Petr Khomyakov on February 5, 2018, 23:42

You may use a Cleave plugin in the NanoLab Builder, see an axample of using it at https://docs.quantumwise.com/tutorials/ag_au_interface/ag_au_interface.html. You just do cleaving in the (111) direction, and set the surface lattice vectors of interest in that plugin.

Title: Re: unconventional supercell of a surface
Post by: mmg016 on February 6, 2018, 08:24

I am using the "surface (cleave)" plugin in the builder. After cleaving in the (111) direction, I can create, for eg., p(2X2) or p(3x4) or any other supercell. How can I create a (sqrt(3)Xsqrt(3)) lattice.

Title: Re: unconventional supercell of a surface
Post by: Petr Khomyakov on February 6, 2018, 10:40

When you cleave the Fe crystal in the (111) direction, the Cleave plugin creates the sqrt(3)xsqrt(3) R structure by default. So, I am not sure I understood your problem. You may see an example of the sqrt(3)xsqrt(3) R unit cell structure in the following paper posted at https://pubs.acs.org/doi/pdf/10.1021/jp0642847.