Sb2Te3-TDDFT-2DM

Research data and scripts repository for the paper:
“Linear optical response of monolayer Sb₂Te₃ under uniaxial strain assessed by Time-Dependent Density Functional Theory” (2025).

This repository provides reproducibility resources: input files (Quantum ESPRESSO & YAMBO), representative outputs, and the scripts used to process and plot the figures included in the article.

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Repository contents

• Input files
  Quantum ESPRESSO (.in) and YAMBO (yambo.in) input files corresponding to the simulations reported in the paper.

• Representative outputs
  Selected processed data (e.g., band structures, dielectric function, absorption spectra) required to reproduce the figures.
  Large raw files (.save/, tmp/, YAMBO databases) are not included due to size, but can be provided upon request.

• Processing and plotting scripts

  • Python (ASE) → for structure manipulation and atomic visualizations.
  • Julia (PGFPlotsX) → for high-quality plotting of band structures and optical spectra.
    • PGFPlotsX: PGFPlotsX.jl
  • LaTeX/TikZ → for figure composition, axis labeling, and final layout.

• Institutional tools
  Post-processing of Quantum ESPRESSO outputs was done using scripts from the institutional repository AtomistIICO.

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Data policy

• Only the files required to reproduce the results presented in the manuscript are included here:
  input files, selected representative outputs, and the corresponding processing/plotting scripts.
• Large intermediate data (e.g. Quantum ESPRESSO .save/ directories, temporary files, or YAMBO databases) are excluded due to size, but can be made available upon reasonable request.

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Statement on AI usage

⚠️ No generative AI tools were used in the production of this repository or its figures.
All results and visualizations are based on first-principles calculations (DFT, TDDFT, GW/BSE) and processed with standard scientific workflows (Python/ASE, Julia/PGFPlotsX, LaTeX/TikZ).

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Contact

For questions, clarifications, or requests regarding the data and scripts:

• Dr. Oscar Ruiz Cigarrillo
  Instituto de Investigación en Comunicación Óptica (IICO)
  Universidad Autónoma de San Luis Potosí (UASLP), México
  📧 Email: [email protected]
• Dr. Raul Eduardo Balderas Navarro
  Instituto de Investigación en Comunicación Óptica (IICO)
  Universidad Autónoma de San Luis Potosí (UASLP), México
  📧 Email: [email protected];

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Acknowledgments

We gratefully acknowledge the support provided by:

Secretaría de Ciencia, Humanidades, Tecnología e Innovación

Laboratorio Nacional de Supercómputo del Sureste de México