QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on January 22, 2016, 12:38

Title: Stanene structure
Post by: ams_nanolab on January 22, 2016, 12:38
How to make unit cell of stanene (monolayer tin) as in http://arxiv.org/ftp/arxiv/papers/1506/1506.01601.pdf

I tried cleaving tin alpha (111) but the output seems different.

Title: Re: Stanene structure
Post by: zh on January 25, 2016, 01:46
You need to do geometry optimization, where the two atoms in one unit cell will move into different direction (i.e., one moves up and the other moves down, then the buckled structure could be obtained).

The cleaved structure without any geometry optimization is perfect planar structure. It is definitely different to the one shown in that reference.
Title: Re: Stanene structure
Post by: Anders Blom on January 26, 2016, 10:52
Probably better to find a reference paper that gives an optimized structure of stannene already, then you can reoptimize since all codes give slightly different geometries.