npj Computational Materials (Dec 2022)

Thermodynamical and topological properties of metastable Fe3Sn

  • Chen Shen,
  • Ilias Samathrakis,
  • Kun Hu,
  • Harish K. Singh,
  • Nuno Fortunato,
  • Huashan Liu,
  • Oliver Gutfleisch,
  • Hongbin Zhang

Journal volume & issue
Vol. 8, no. 1
pp. 1 – 12


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Abstract 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 Fe3Sn was introduced into the current metastable phase diagram, and corrected phase locations of Fe5Sn3 and Fe3Sn2 under the newly measured corrected temperature ranges. Furthermore, the anomalous Hall conductivity and anomalous Nernst conductivity of Fe3Sn 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.