Lattice parameters and bulk modulus of cubic SrTiO3, SrTi1-xMnxO3, and SrMnO3 perovskites: A comparison of exchange-correlation functionals with experimental validation
Miroslav Lebeda, Jan Drahokoupil, Stanislav Kamba, Šimon Svoboda, Vojtěch Smola, Bogdan Dabrowski, Petr Vlčák
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