Informace o publikaci
Oxygen impact on stability and magnetism of Mn-based eta phases: Quantum-mechanical analysis
| Autoři | |
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| Rok publikování | 2025 |
| Druh | Konferenční abstrakty |
| Fakulta / Pracoviště MU | |
| Citace | |
| Popis | Our research provides a thorough and detailed ab initio investigation of the properties of eta phases, in the form of Y3Mn3Ox and Y4Mn2Ox, where Y represents either Ta or Nb and X goes from 0 to 16. In total, 62 configurations were analyzed. Firstly, the structure of all analyzed configurations was relaxed and equilibrium lattice parameters and energies were determined. Based on equilibrium data, the stabilities of eta phases containing oxygen in various sublattices (8a, 8b or 16d) were examined. This analysis considers the distribution and concentration of oxygen atoms, leading to the conclusion that the presence of oxygen plays a significant role in stabilizing the eta phase. Notably, this stabilization effect is found to be highly sensitive to the specific position of the oxygen atoms within the crystal structure. Since very limited experimental data regarding oxygen stabilization of the eta phase is available, the results presented here are theoretical predictions, providing a strong foundation for future experimental investigations. Moreover, our results suggest that the eta phase is vulnerable to oxygen contamination, a factor that could influence its stability and properties. Furthermore, this work also studies the impact of oxygen incorporation on the magnetic properties and arrangement of the eta phases, highlighting the changes induced by oxygen in the magnetic ordering of these materials. The ab initio calculations were performed using the VASP code (Vienna Ab initio Simulation Package), employing the Density Functional Theory with the Projector Augmented Wave method. The exchange-correlation energy was evaluated within the Generalized Gradient Approximation with the PBE parametrization. |
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