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 (2024).
4 Data Resources
Name Size Type Resource Description History
rswzif code 327.08 KB Archive Computer code for sampling stacking sequences at the rocksalt (111) - wurtzite (0001) interface
rswzif structures 785.27 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 65.83 KB Data Datasheet for the total film sheet energies of the TaC-AlN structures
TaC-GaN energies 62.2 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: October 23, 2024. DOI: 10.7799/2473152.
About This Dataset
252
10.7799/2473152
NREL/JA-5K00-90850
Public
10/23/2024
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) (SC-22)
Research Areas
Computational Science
Materials Science
License
View License
Digital Object Identifier
10.7799/2473152