2025/02/25 by Lebeda, Miroslav, Drahokoupil, Jan, Kamba, Stanislav +4
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.2502.18374
We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTi1-xMnxO3 perovskites, assuming cubic structures. Predictions were verified using X-ray diffraction (XRD) for Mn content of x = 0.0, 0.1, 0.2, 0.3, 0.5, 1.0, confirming cubic symmetry and a linear decrease in lattice parameters with increasing Mn. PBEsol and WC demonstrated the highest precision (deviations < 0.20%). Additionally, bulk moduli were calculated using the same functionals and verified with the experimental bulk modulus of SrTiO3 (183 ± 2 GPa, Pulse-Echo method). The predicted bulk moduli exhibited a slow, linear increase with increasing Mn. The best correspondence with the experimental bulk modulus was achieved by PBEsol and WC (deviations < 0.7%). These findings highlight the reliability of PBEsol and WC functionals for accurately modeling structural properties of SrTi1-xMnxO3 perovskites, having better precision than commonly employed LDA and PBE functionals.