Thermodynamical and topological properties of metastable Fe3Sn

• Published in: npj computational materials Vol. 8; no. 1; pp. 1 - 12
• Main Authors: Shen, Chen, Samathrakis, Ilias, Hu, Kun, Singh, Harish K., Fortunato, Nuno, Liu, Huashan, Gutfleisch, Oliver, Zhang, Hongbin
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 01-12-2022; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/1034/1037; 639/301/1034/1038; Characterization and Evaluation of Materials; Chemistry and Materials Science; Computational Intelligence; Density functional theory; Doping; First principles; Heat; Intermetallic compounds; Magnetic properties; Magnetization; Manganese; Materials Science; Mathematical analysis; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Metastable phases; Perturbation; Phase diagrams; Temperature; Theoretical; Thermodynamics; Tin compounds; Topology; Transport properties
• ISSN: 2057-3960; 2057-3960
• DOI: 10.1038/s41524-022-00917-1

The Fe–Sn-based kagome compounds attract intensive attention due to its attractive topological transport and rich magnetic properties. Combining experimental data, first-principles calculations, and Calphad assessment, thermodynamic and topological transport properties of the Fe–Sn system were investigated. Density functional theory (DFT) calculations were performed to evaluate the intermetallics’ finite-temperature heat capacity (C
p
). A consistent thermodynamic assessment of the Fe–Sn phase diagram was achieved by using the experimental and DFT results, together with all available data from previous publications. Here, we report that the metastable phase Fe
3
Sn was introduced into the current metastable phase diagram, and corrected phase locations of Fe
5
Sn
3
and Fe
3
Sn
2
under the newly measured corrected temperature ranges. Furthermore, the anomalous Hall conductivity and anomalous Nernst conductivity of Fe
3
Sn were calculated, with magnetization directions and doping considered as perturbations to tune such transport properties. It was observed that the enhanced anomalous Hall and Nernst conductivities originate from the combination of nodal lines and small gap areas that can be tuned by doping Mn at Fe sites and varying magnetization direction.