Relaxed RuO2 and RuO2/TiO2 Crystal Structures ((110), (100), (001) Orientations)

# DFT Optimized Crystal Structures: RuO2 and RuO2/TiO2 Heterostructures This repository contains the Density Functional Theory (DFT) optimized crystal structures supporting the research paper: **"Complex Magnetic Behavior in RuO2 Thin Films Driven by Strain and Substrate Effects"**. 🔗 **Paper DOI / arXiv Link:** [https://doi.org/10.48550/arXiv.2602.15126](https://doi.org/10.48550/arXiv.2602.15126) --- ## 📂 Dataset Contents The dataset includes the final relaxed atomic coordinates for both freestanding films and heterostructures across three major crystallographic orientations:* **(110)** Orientation* **(100)** Orientation* **(001)** Orientation ### Systems Covered:1. **Freestanding $\text{RuO}_2$**: Thin film models under various strain conditions (strained to match both $\text{TiO}_2$ bulk lattice parameters and intrinsic $\text{RuO}_2$ bulk lattice parameters).2. **$\text{RuO}_2/\text{TiO}_2$ Heterostructures**: Substrate-enforced interface models. --- ## 🛠️ File Structure & Format * Files are provided in VASP `POSCAR` format (`.vasp`) and XCrysDen format (`.xsf`).* The data archive is organized by folders according to surface orientation: `/(110)`, `/(100)`, and `/(001)`. --- ## 💻 Computational Details (Summary) * **Method:** Density Functional Theory (DFT)* **Software Used:** Quantum ESPRESSO* **Functional:** PBEsol For full computational parameters, k-point grids, and energy convergence criteria, please refer to the methodology section of the main manuscript. --- ## 📝 Citation If you use these structures or data in your research, please cite the primary paper: ```bibtex@article{RuO2_Strain_2026, title={Complex Magnetic Behavior in RuO2 Thin Films Driven by Strain and Substrate Effects}, author={[Insert Author Names]}, journal={arXiv preprint arXiv:2602.15126}, year={2026}, url={https://arxiv.org}}```