Heterostructural Rocksalt-Wurtzite Interfaces

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 

4 Data Resources
Name Size Type Resource Description History
rswzif code 327 KB Archive Computer code for sampling stacking sequences at the rocksalt (111) - wurtzite (0001) interface
rswzif structures 785 KB Archive Atomic structure files for the initial and the final (DFT relaxed) structures for the TaC/AlN and TaC/GaN interfaces
TaC-AlN energies 66 KB Data Datasheet for the total film sheet energies of the TaC-AlN structures
TaC-GaN energies 62 KB Data Datasheet for the total film sheet energies of the TaC-GaN structures
Author Information
Sharad Mahatara, National Renewable Energy Laboratory, ORCID iD: 0000-0003-1604-0966
Stephan Lany, National Renewable Energy Laboratory, ORCID iD: 0000-0002-8127-8885
Cite This Dataset
Mahatara, Sharad, and Stephan Lany. 2024. "Heterostructural Rocksalt-Wurtzite Interfaces." NREL Data Catalog. Golden, CO: National Renewable Energy Laboratory. Last updated: January 13, 2025. DOI: 10.7799/2473152.
About This Dataset
252
10.7799/2473152
NREL/JA-5K00-90850
Public
01/13/2025
DOE Project
Facilities
High Performance Computing Center (HPC)
Funding Organization
Department of Energy (DOE)
Sponsoring Organization
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Research Areas
Computational Science
Materials Science
License
View License
Digital Object Identifier
10.7799/2473152