An application for analyzing dopant effects on LaCoO3 (LCO), supporting composition optimization and material performance enhancement.

• 🌐 Try it Online

• ⭐️ Please STAR this repository if you find it helpful :)

• ✉️ Please contact us (gliu4@wpi.edu; yzhong@wpi.edu) for any questions or suggestions.

1. Select Dopants and Concentration: In the Dopants Selection section, choose the desired dopants and their concentrations (at.%) for both A and B sites in the LCO structure. Supported dopants include:

   • A-site: Mg, Ca, Sr, Ba, Ce, Pr, Nd, Sm, Gd
   • B-site: Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn, Al, Ga
   

2. Select System Conditions: In the System Conditions section, specify the oxygen vacancy concentration (at.%) and the temperature (K) for the simulation. The temperature range is from 500 K to 2500 K. The oxygen vacancy concentration ranges from 0 at.% to 5 at.%. Note that these settings only apply to diffusivity and conductivity predictions.

3. Predict: Click the Predict button to initiate the prediction process. The system will analyze the selected dopants and conditions, and provide and visualize the prediction results for the following properties:

   • Energetic Stability
     • Formation Energy (eV/atom)
   • Structural Distortions
     • Lattice Distortion (%)
     • Atomic Distance (Å)
   • Diffusivity & Conductivity
     • Diffusion Coefficient (cm²/s)
     • Conductivity (S/cm)

If you use this code in your research, please cite our paper:

@article{
  title={Unraveling Doping Effects in LaCoO3 via Machine Learning-Accelerated First-Principles Simulations},
  author={G. Liu and S. Yang and Y. Zhong},
  journal={},
  volume={},
  number={},
  pages={},
  year={2025}
}