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I have modeled the (011) plane of NiTe2 using ASE by cutting through bulk ,by the code given below

 from ase.build import surface from ase.io import read,write from ase.visualize import view import sys s=read('NiTe2-cod1.cif') slab = surface(lattice=s, indices=[0,1,1],layers =7) # write the output in a Espresso input with default parameters as saved in as slab.write('slab_011.pwi') view(slab)

The bulk NiTe2 used is: NiTe2-cod1.cif

The structure i got for 4×2×6 supercell is as follows,

Top view

side view

enter image description here

But when i checked in literature the structure of modeled surface they have given is different ,and is as follows

enter image description here

As you can see in the surface i modeled there is no Ni atoms visible in top view which is contrary to the structure given in the paper.

The paper I am comparing my structure with is:https://doi.org/10.1039/D0EE00666A

So what am I doing wrong?How can i fix it?

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  • $\begingroup$ I just think in two things: 1- The crystal structure should be the same in order to obtain the same images, and 2- You can peel your surface removing the top layer. $\endgroup$ Commented May 2, 2024 at 12:34
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    $\begingroup$ @Campus After peeling of top Te layer and bottom Ni-Te layer it look matching. $\endgroup$ Commented May 3, 2024 at 5:34

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