标题： 具有超高N$\acute{e}$居里温度的亚铁磁半导体高通量筛选 显示英文标题

标题： High-throughput Screening of Ferrimagnetic Semiconductors With Ultrahigh N$\acute{e}$el Temperature

摘要： 铁磁半导体，结合了净磁化、反铁磁耦合和半导体特性，为自旋电子学构建了一个理想的平台。 对于实际应用，实现高 N$\acute{e}$el 温度（$T_{\mathrm{N}}$）是非常期望的，但仍然是一个重大挑战。 在这里，通过高通量密度泛函理论计算，我们从Materials Project数据库中的近44,000个结构中识别出19种固有的铁磁半导体候选材料，包括10种铁磁双极磁半导体（BMS）和9种铁磁半半导体（HSC）。 值得注意的是，BMS \ce{NaFe5O8} 具有768 K的高$T_{\mathrm{N}}$。通过元素替代，我们获得了一个HSC \ce{NaFe5S8}，其$T_{\mathrm{N}}$为957 K，以及一个BMS \ce{LiFe5O8}，其$T_{\mathrm{N}}$达到1059 K。我们的结果为在常温下开发亚铁磁自旋电子学开辟了一条有前景的途径。 显示英文摘要

摘要： Ferrimagnetic semiconductors, integrated with net magnetization, antiferromagnetic coupling and semi-conductivity, have constructed an ideal platform for spintronics. For practical applications, achieving high N$\acute{e}$el temperatures ($T_{\mathrm{N}}$) is very desirable, but remains a significant challenge. Here, via high-throughput density-functional-theory calculations, we identify 19 intrinsic ferrimagnetic semiconductor candidates from nearly 44,000 structures in the Materials Project database, including 10 ferrimagnetic bipolar magnetic semiconductors (BMS) and 9 ferrimagnetic half semiconductors (HSC). Notably, the BMS \ce{NaFe5O8} possesses a high $T_{\mathrm{N}}$ of 768 K. By element substitutions, we obtain an HSC \ce{NaFe5S8} with a $T_{\mathrm{N}}$ of 957 K and a BMS \ce{LiFe5O8} with a $T_{\mathrm{N}}$ reaching 1059 K. Our results pave a promising avenue toward the development of ferrimagnetic spintronics at ambient temperature.