Thanks for your attention. This is Qianjin Lei is speaking, from Zhejiang University, CHina.
I finish my work based on DFT, and the VASP (Vienna Ab initio Simulation Package) is used in the simulation.
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About the code named AlNGaN Manuscript.zip, it provides all the initial and outcome data involved in the work.
For the "AlN_mp-661.cif" and "GaN_mp-804.cif", I down them from the website "Materials Project": https://next-gen.materialsproject.org, on which my cells structures built based.
For the document "cif_GaNAlH", it collects all the original .cif file and the GGA_PBE Pseudopotential used in my work.
In the document "01Relax", it contains the structural optimization calculations and results for all .cif files.
In the document "02BAND", it contains the Band calculations for  GAN with 1 to 5 atom layers, as shown in Z. Y. Al Balushi, et al, Nat Mater, 2016, 15, 1166-1171.
In the document "03Trans", it contains the transport properties calculations and results for AlN/GAN heterojunction.
In the document "04SCF", it contains the statics calculations and results on phonon frequency, ELF and charge density.
In the document "05Strain", it contains all the charge density, DOS, Band and transport properties calculations and results for AlN/GAN heterojunction under strain.
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Any question can be submitted to the mail: qj_lei@zju.edu.cn