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mzkhalid039 authored Aug 27, 2024
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Expand Up @@ -81,10 +81,10 @@ The following example illustrates the use of the `hibuilder.py` script. This scr

Figure 3 illustrates an example of the interface structure between Fe and Fe$_2$Al$_5$. This example is taken from the study by [@khalid2021first].

![Illustration of domain wall structures in PbTiO$_3$ and YMnO$_3$ using the `dwbuilder.py` script. PbTiO$_3$, a proper ferroelectric belonging to the tetragonal P4mm space group, exhibits a polar axis along the c-axis in the primitive unit cell structure, as shown in (a). The `DWBuilder` script automatically determines the space group and constructs the (b) T90 and (c) T180 domain wall structures. For YMnO$_3$, with two domain structures, (d) am and (e) bp, both exhibiting polarization along the $\pm c$-axis, the script generates (f) neutral domain walls by stacking the domains along the b-axis and (g) charged domain walls by stacking them along the c-axis.](dwbuilder-example.pdf){width="100%"}
![Illustration of domain wall structures in PbTiO$_3$ and YMnO$_3$ using the `dwbuilder.py` script. PbTiO$_3$, a proper ferroelectric belonging to the tetragonal P4mm space group, exhibits a polar axis along the c-axis in the primitive unit cell structure, as shown in (a). The `DWBuilder` script automatically determines the space group and constructs the (b) T90 and (c) T180 domain wall structures. For YMnO$_3$, with two domain structures, (d) am and (e) bp, both exhibiting polarization along the $\pm c$-axis, the script generates (f) neutral domain walls by stacking the domains along the b-axis and (g) charged domain walls by stacking them along the c-axis.](dwbuilder-example.pdf){width="80%"}


![Illustration of the `hibuilder.py` script used to build the interface structures between (a) Fe and (b) Fe$_2$Al$_5$. The transformed bulk structures are shown in (c) and (d) respectively. The final interface structure is created by stacking the transformed bulk phases so that Fe$_{[22-2]}$ is parallel to Fe$_2$Al$_5$$_{[100]}$. (e) The interface structure can be further optimized by defining the optimal distance between the two bulk phases.](hibuild-example.pdf){width="100%"}
![Illustration of the `hibuilder.py` script used to build the interface structures between (a) Fe and (b) Fe$_2$Al$_5$. The transformed bulk structures are shown in (c) and (d) respectively. The final interface structure is created by stacking the transformed bulk phases so that Fe$_{[22-2]}$ is parallel to Fe$_2$Al$_5$$_{[100]}$. (e) The interface structure can be further optimized by defining the optimal distance between the two bulk phases.](hibuild-example.pdf){width="80%"}

# Acknowledgements

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