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[MatSQ Tip] Module Utilization Tip: Compare Structure

2020-11-25 13:14:02

The most stable structures (fully optimized) can differ according to used each pseudopotential or initial parameters.

Therefore, we should optimize the model with the initial parameters that will be used.

Especially, for the layered materials, applying the van der Waals correction is better when calculating to obtain a more precise interlayer distance.

 

The representative 2D materials, the graphene and h-BN are have been applied to various fields due to their unique properties. These two materials can form the heterostructure relatively easy, due to their small lattice parameter difference, around 2 %.[1]

Since the predicted properties may vary depending on the interlayer distance and lattice constant, it is recommended to carefully check the calculation results when calculating these heterostructures.

At this time, you can easily compare the initial structure and the final structure using the 'Compare Structure' module.

 

The 'Compare Structure' module is for comparing some two structures.

You can compare initial and final structures with each other by connecting to the simulation module, or upload a structure file to compare two different structures.

In this module tip, we will learn how to use the 'Compare Structure' module with an example video.

 

Procedure for module usage

- Check the optimized structure
1. Perform the structure optimization calculation.
2. Add the 'Compare Structure' module.
3. Connect that to the 'Quantum Espresso' module which performed the optimization calculation.
4. Select the 'Initial' structure.
5. Click the 'Structure B' button and connect that to the 'Quantum Espresso' module of Step 3.
6. Select the 'Final' structure.

- Compare two structure
1. Add the 'Compare Structure' module.
2. Upload your two structure files to each visualizer.

 

Example Video

 

Do you need more information?

>Docs
MatSQ Docs | Modules: Compare Structure

>Blog
#15 How to Decide the Optimal Electronic/Atomic Structure Using a Computer: Relaxation (2) – Structural Relaxation
#19 Pseudopotential for Efficient Simulation
#25 Correction of Exchange-Correlation Error (2): Van der Waals Correction

>YouTube
[Materials Square] Generate Quantum Espresso Input for free(PWscf)

 


[1] Geng, D., Dong, J., Ang, L. K., Ding, F., & Yang, H. Y. (2019). In situ epitaxial engineering of graphene and h-BN lateral heterostructure with a tunable morphology comprising h-BN domains. NPG Asia Materials11(1), 1-8.

 

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