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chore: use webp
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VsevolodX committed Nov 27, 2024
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Expand Up @@ -21,24 +21,24 @@ We will focus on creating GaN-nitrogen structures from FIG. 1.
Specifically, the material from FIG. 1. b) of the paper:


![Point Pair Defects: Mg Substitution and Vacancy in GaN](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/0-figure-from-manuscript.png "Point Defect Pair: Substitution, Vacancy in GaN, FIG. 2.")
![Point Pair Defects: Mg Substitution and Vacancy in GaN](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/0-figure-from-manuscript.webp "Point Defect Pair: Substitution, Vacancy in GaN, FIG. 2.")


## 1. Create GaN Supercell

First, we navigate to [Materials Designer](../../../materials-designer/overview.md) and import the GaN material from the [Standata](../../../materials-designer/header-menu/input-output/standata-import.md).

![Standata GaN Import](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/1-standata-GaN.png "Standata GaN Import")
![Standata GaN Import](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/1-standata-GaN.webp "Standata GaN Import")

We then use the [Advanced](../../../materials-designer/header-menu/advanced/supercell.md) menu to create a supercell of GaN with a size of 4x4x1.

![Supercell Creation for GaN](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/2-advanced-supercell.png "Supercell GaN")
![Supercell Creation for GaN](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/2-advanced-supercell.webp "Supercell GaN")

## 2. Identify Defect Sites

Next, we open the [3D editor](../../../materials-designer/3d-editor.md) to identify the crystal site positions for the defects.

![3D Editor](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/4-threejs-editor-coordinates.png "3D Editor")
![3D Editor](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/4-threejs-editor-coordinates.webp "3D Editor")

Hover over the atoms to get the coordinates of the atoms to replace. Then copy/paste these coordinates into a text file for later use.

Expand All @@ -52,7 +52,7 @@ For the defect creation, we will use the [JupyterLite](../../../jupyterlite/over

Select the "Advanced > [JupyterLite Transformation](../../../materials-designer/header-menu/advanced/jupyterlite-dialog.md)" menu item to launch the JupyterLite environment.

![JupyterLite Dialog](/images/jupyterlite/md-advanced-jl.png "JupyterLite Dialog")
![JupyterLite Dialog](/images/jupyterlite/md-advanced-jl.webp "JupyterLite Dialog")

### 3.2. Open `create_point_defect_pair.ipynb` notebook

Expand Down Expand Up @@ -84,7 +84,7 @@ SECONDARY_DEFECT_CONFIG = {

Here's the visual of the updated content:

![Notebook setup](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/5-jl-setup.png "Notebook setup")
![Notebook setup](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/5-jl-setup.webp "Notebook setup")

## 4. Run the Notebook

Expand All @@ -96,13 +96,13 @@ Run the notebook by clicking `Run` > `Run All` in the top menu to run cells and

After running the notebook, the user will be able to visualize the structure of GaN with substitution defects.

![Review the Results](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/6-jl-result-preview.png "Review the Results")
![Review the Results](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/6-jl-result-preview.webp "Review the Results")

## 6. Pass the Material to Materials Designer

The user can pass the material with substitution defects in the current Materials Designer environment and save it.

![Final Material](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/7-wave-result.png "N-doped GaN")
![Final Material](/images/tutorials/materials/defects/defect_point_pair_gallium_nitride/7-wave-result.webp "N-doped GaN")

Or the user can [save or download](../../../materials-designer/header-menu/input-output.md) the material in Material JSON format or POSCAR format.

Expand Down

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