Salvato in:
| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2502.18374 |
| Tags: |
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Sommario:
- We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ perovskites, assuming cubic structures. Predictions were verified using X-ray diffraction (XRD) for Mn content of $\mathit{x}$ = 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 SrTiO$_{3}$ (183 $\pm$ 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 SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ perovskites, having better precision than commonly employed LDA and PBE functionals.