Heterostructural Rocksalt-Wurtzite Interfaces

Description

Data and code accompanying the following publication: Sharad Mahatara and Stephan Lany, "Heterostructural interface engineering for ultrawide gap nitrides from first principles: TaC/AlN and TaC/GaN rocksalt-wurtzite interfaces," Physical Review Applied 22, 054044 (2024). https://doi.org/10.1103/PhysRevApplied.22.054044

Resources

Name Format Description Link
5 Computer code for sampling stacking sequences at the rocksalt (111) - wurtzite (0001) interface https://data.nrel.gov/system/files/252/1729650221-rswzif_code.tar.gz
5 Atomic structure files for the initial and the final (DFT relaxed) structures for the TaC/AlN and TaC/GaN interfaces https://data.nrel.gov/system/files/252/1729650221-rswzif_structures.tar.gz
5 Datasheet for the total film sheet energies of the TaC-AlN structures https://data.nrel.gov/system/files/252/1729650221-TaC-AlN_Etfs.xlsx
5 Datasheet for the total film sheet energies of the TaC-GaN structures https://data.nrel.gov/system/files/252/1729650221-TaC-GaN_Etfs.xlsx

Tags

  • wide-gap-materials
  • density-functional-theory
  • atomic-structure
  • interfaces

Topics

Categories