Description
This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon calculations of bulk and molecular OsO₄ and RuO₄. The files include data from initial electronic structure and phonon calculations performed using different functionals: PBE, PBEsol, and vdW-DF-optB86b. The computed phonon frequencies are compared with Raman crystal and gas-phase frequencies from existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS data.
Funding
This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.
| Funders | Funder number |
|---|---|
| US DOE Office of Science | AC05-00OR22725 |