Quantum ESPRESSO inputs of energy and NEB calculations for barium titanium oxyhydrides
| About | First-principles energy calculation input files for barium titanium oxyhydrides using Quantum ESPRESSO and corresponding NEB calculation input files for anion diffusions in the oxyhydrides. |
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| URL | https://isspns-gitlab.issp.u-tokyo.ac.jp/s-muhammady/BTOH_DFT |
| DOI | |
| Authors | Shibghatullah Muhammady |
| License | CC BY 4.0 |
| Category | Electronic structure (solid state physics) |
| References | Shibghatullah Muhammady, Jun Haruyama, Fumitaka Takeiri, and Genki Kobayashi, "Thermodynamic stability and ion-exchange kinetics of barium titanium oxyhydride BaTiO3–xHx from first principles calculations", Journal of Materials Chemistry A, https://doi.org/10.1039/D6TA04113B |
| Related software | Quantum ESPRESSO |
| Contact ※Please replace __at__ with @. |
shibghatullah.muhammady__at__riken.jp |
| Note |