Low-valency gallium PAW for faster defect calculations in GaN using plane wave DFT

Author:

Brock C.N.,Baer B.B.,Walker D.G.

Funder

Directorate for Engineering

Publisher

Elsevier BV

Subject

Computational Mathematics,General Physics and Astronomy,Mechanics of Materials,General Materials Science,General Chemistry,General Computer Science

Reference23 articles.

1. Automated generation of highly accurate, efficient and transferable pseudopotentials;Hansel;Comput. Phys. Commun.,2015

2. Metric based on the arctangents of the logderivatives for evaluating scattering properties of pseudopotentials;Brock;Comput. Phys. Commun.,2019

3. Generation of projector augmented-wave atomic data: a 71 element validated table in the XML format;Jollet;Comput. Phys. Commun.,2014

4. Small core PAW Datasets, URL: http://users.wfu.edu/natalie/papers/pwpaw/newperiodictable/smallcore2013.html.

5. Explicit treatment of the gallium 3d electrons in gan using the plane-wave pseudopotential method;Wright;Phys. Rev. B,1994

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