SimplySQS: An automated and reproducible workflow for special quasirandom structure generation with ATAT
Journal of Computational Science, 2026
Please see the full published article: https://doi.org/10.1016/j.jocs.2026.102846
Highlights:
- Benchmarking of DFT exchange-correlation functionals for SrTi₁₋ₓMnₓO₃
Compares LDA CA-PZ, PBE, PBEsol, and WC functionals for predicting structural properties of cubic SrTi₁₋ₓMnₓO₃ perovskites. - Experimental validation across multiple Mn concentrations
DFT predictions are verified using XRD data for x = 0.0, 0.1, 0.2, 0.3, 0.5, and 1.0 compositions. - Linear lattice contraction with Mn substitution
Shows that increasing Mn content leads to an approximately linear decrease in lattice parameters, confirmed by both XRD and DFT. - Better accuracy of PBEsol and WC functionals
Identifies PBEsol and WC as the most reliable functionals, with lattice-parameter deviations below 0.20% and 0.18%, respectively. - Bulk modulus prediction using Birch-Murnaghan fitting
Calculates bulk moduli from DFT energy-volume relationships and evaluates their dependence on Mn concentration. - Experimental bulk modulus validation for SrTiO₃
Compares calculated SrTiO₃ bulk moduli with Pulse-Echo measurements, obtaining the best agreement for PBEsol and WC. - Opposite error trends of LDA and PBE
Reveals that LDA underestimates lattice parameters while overestimating bulk modulus, whereas PBE shows the opposite behavior. - Cubic symmetry confirmed by XRD analysis
Demonstrates that all investigated SrTi₁₋ₓMnₓO₃ samples retain cubic perovskite symmetry at room temperature. - Minor inhomogeneity observed at low Mn content
Identifies left-sided XRD peak shoulders for x = 0.1 and 0.2, likely related to small compositional inhomogeneity or Mn clustering effects..