论文标题
亚稳态FE3SN的热力学和拓扑特性
Thermodynamical and topological properties of metastable Fe3Sn
论文作者
论文摘要
研究了FE-SN系统的实验数据，第一原理计算以及Calphad评估，热力学和拓扑转运特性。进行了密度功能理论（DFT）计算，以评估金属间的有限温度热容量（CP）。通过使用实验和DFT结果以及先前出版物的所有可用数据，可以对Fe-SN相图进行一致的热力学评估。因此，首先将亚稳态的FE3SN引入当前亚稳态图中，并在新测得的校正温度范围内校正了Fe5SN3和Fe3SN2的相位位置。此外，计算了Fe3SN的异常霍尔电导率和异常的Nern首电导率，并将磁化方向和掺杂视为调整此类运输特性的扰动。据观察，增强的异常大厅和NERNST电导率源于节点线和小间隙区域的组合，这些区域可以通过在FE位点掺杂MN并改变磁化方向来调整MN的组合
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 (Cp). 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. Hence, the metastable phase Fe3Sn was firstly 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
