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

s-muhammady / Data availability – Thermodynamic stability and ion-exchange kinetics of barium titanium oxyhydride BaTiO3−xHx from first principles calculations

電子状態計算（固体物理）CC BY 4.0

更新: 2026-09-25

概要

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.

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/s-muhammady/BTOH_DFT
著者: Shibghatullah Muhammady
ライセンス: CC BY 4.0
カテゴリ: 電子状態計算（固体物理）
関連文献: 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, 14(57), 39717–39729 (2026). https://doi.org/10.1039/D6TA04113B
関連ソフトウェア: Quantum ESPRESSO
連絡先: shibghatullah.muhammady__at__riken.jp (__at__ を @ に置き換えてください。)

リンク

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README

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

出典: https://isspns-gitlab.issp.u-tokyo.ac.jp/s-muhammady/BTOH_DFT の README

更新状況

更新最終更新: 2026-09-25 (9 日前)