Lattice structure and dynamics of sparse molecular crystals: OsO4 and RuO4

Raghuvanshi, Parul R. | Oak Ridge National Laboratory
Wang, Shaofei | Oak Ridge National Laboratory
Phillips, Jana | Oak Ridge National Laboratory
Abernathy, Douglas | Oak Ridge National Laboratory
Daemen, Luke | Oak Ridge National Laboratory
Lindsay, Lucas R. | Oak Ridge National Laboratory
Cooper, Valentino R. | Oak Ridge National Laboratory
Hermann, Raphael P. | Oak Ridge National Laboratory
Parker, David S. | Oak Ridge National Laboratory

Overview

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 resources

DOE contract number

89304017CEM000001

Originating research organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring organization

Office of Science (SC)

Details

DOI

10.13139/ORNLNCCS/2518791

Release date

March 13, 2025

Dataset

Dataset type

ND Numeric Data

Software

VASP DFT Simulation Package; Phonopy (https://phonopy.github.io/phonopy/index.html); Python; VESTA; xmgrace; Excel; Text Editor

Acknowledgements

Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:

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.

Keywords

First Principles,
van der Waals forces,
sparse molecular crystals,
lattice dynamics