Quantum ESPRESSO inputs of energy and NEB calculations for barium titanium oxyhydrides

BTOH_DFT

About

First-principles energy calculation input files for barium titanium oxyhydrides using Quantum ESPRESSO and corresponding NEB calculation input files for anion diffusions.

License, Copyright

CC BY 4.0

Reference

Shibghatullah Muhammady, Jun Haruyama, Fumitaka Takeiri, Genki Kobayashi, "Thermodynamic stability and ion-exchange kinetics of barium titanium oxyhydride BaTiO_3−xH_x from first principles calculations", Journal of Materials Chemistry A, 14(57), 39717–39729 (2026). https://doi.org/10.1039/D6TA04113B

Usage

• Using git:

git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/s-muhammady/BTOH_DFT.git

• On browser:

Click the download button of this project.

How to cite

For any use of data (initial inputs, comparisons, references, etc.), please cite as the following:

• Shibghatullah Muhammady, Jun Haruyama, Fumitaka Takeiri, Genki Kobayashi, "Thermodynamic stability and ion-exchange kinetics of barium titanium oxyhydride BaTiO_3−xH_x from first principles calculations", Journal of Materials Chemistry A, 14(57), 39717–39729 (2026). https://doi.org/10.1039/D6TA04113B
• Shibghatullah Muhammady, "Data availability – Thermodynamic stability and ion-exchange kinetics of barium titanium oxyhydride BaTiO_3−xH_x from first principles calculations", ISSP Data Repository: https://isspns-gitlab.issp.u-tokyo.ac.jp/s-muhammady/BTOH_DFT. Accessed Month Date, Year. License: CC BY 4.0.

Folder structure

|--BTOH_DFT
  |--README.md
  |--LICENSE
  |--Energy_Calculations
    |--BTO
    |--BTOH0.125
    |--BTOH0.25
    |--BTOH0.5
    |--BTOH0.6
    |--BTOH1
    |--BTOH2
    |--References_Systems
      |--1_Ba
      |--2_Ti
      |--3_BaO
      |--4_TiO2
      |--5_TiH2
      |--6_BaH2
      |--7_CaH2
      |--8-CaO
    |--in_pdos_all
  |--Figures_data
    |--FIG1
    |--FIG2
    |--FIG3
    |--FIG4
    |--FIG5
    |--FIGS1
    |--FIGS2
    |--FIGS3
    |--FIGS4
    |--FIGS5
    |--FIGS6
    |--FIGS7
    |--FIGS8
    |--FIGS9
    |--TABLES1
    |--TABLES2
    |--TABLES3
    |--GraphicalAbstract
  |--NEB_Calculations
    |--BTO
     |--k222
     |--k222u4.5  
    |--BTOH0.15
      |--k222
      |--k222u4.5  
    |--BTOH0.26
    |--BTOH0.51     
    |--BTOH1