Two-dimensional GaN realization with ATK-DFT: prediction and analysis

Sep 26 2016

Recently, researchers at The Pennsylvania State University published an article in Nature Materials about the first realization of two-dimensional gallium nitride, which completed the gap between the theoretical prediction of 2D nitrides ‘beyond hBN’ and experimental realization.
In this article, ATK has been integrated with an experiment to help with the calculation and analysis of the electronic properties.

The structures were cleaved and optimized in the VNL user interface. The dispersion correction term implemented in ATK was added when calculating the binding energy of the 2D planar and buckled structures as a function of the layer number to identify the most stable structure. Furthermore, an all-electron calculation using the hybrid functional HSE06 has been performed under the FHI-aims function to obtain the density of states of this complex system. 

Running an all-electron calculation is no longer a difficult task. The integrated VNL/FHI-aims package enables the theorists and experimentalists to access accurate technology without requiring hard coding and a tedious analysis process.

Known for specializing in transport properties, ATK is also gaining a wider market for various types of electronic properties calculations.

Full paper: "Two-dimensional gallium nitride realized via graphene encapsulation"  Nature Materials (2016) DOI:10.1038/nmat4742
Related content in Nature Materials | News and Views: "Materials synthesis: Two-dimensional gallium nitride" DOI:10.1038/nmat4740

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