Lattice parameters and bulk modulus of cubic SrTiO3, SrTi1-xMnxO3, and SrMnO3 perovskites: A comparison of exchange-correlation functionals with experimental validation
Computational Condensed Matter, 2025
Please see the full published article and cite: https://doi.org/10.1016/j.cocom.2025.e01030
Determined experimental lattice parameters for SrTiO3, SrTi1-xMnxO3, and SrMnO3 by XRD:
Sample Lattice parameter (Å) SrTiO3 3.905(9) SrTi0.9Mn0.1O3 3.895(9) SrTi0.8Mn0.2O3 3.887(4) SrTi0.7Mn0.3O3 3.876(0) SrTi0.5Mn0.5O3 3.860(2) SrMnO3 3.806(0)
- Determined experimental bulk modulus for SrTiO3 : 183 ± 2 GPa.
- Determined DFT lattice parameters and bulk modulus for SrTiO3, SrTiO3, SrTi1-xMnxO3, and SrMnO3 using four different exchange-correlation functionals (LDA, PBE, WC, PBEsol). See the article for the specific values.
- Comparison between different exchange-correlation functionals
Highlights:
- Automated and reproducible SQS workflow for ATAT mcsqs through an interactive online interface.
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- Demonstrated on Pb1−xSrxTiO3, reproducing the cubic-to-tetragonal transition near x ≈ 0.5.
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