高通量筛选具有超高奈尔温度的铁磁半导体
High-throughput Screening of Ferrimagnetic Semiconductors With Ultrahigh N$\acute{e}$el Temperature
AI总结：
通过高通量密度泛函计算从近44,000结构中筛选出19种铁磁半导体，其中NaFe5O8等候选材料奈尔温度高达1059 K，为室温铁磁自旋电子学提供新途径。
摘要：
铁磁半导体兼具净磁化、反铁磁耦合和半导体特性，为自旋电子学构建了理想平台。在实际应用中，实现高奈尔温度（$T_{\mathrm{N}}$）非常理想，但仍是一个重大挑战。在此，通过高通量密度泛函理论计算，我们从材料项目数据库中近44,000个结构中识别出19个本征铁磁半导体候选材料，包括10个铁磁双极磁性半导体（BMS）和9个铁磁半半导体（HSC）。值得注意的是，BMS \ce{NaFe5O8} 具有高达768 K的 $T_{\mathrm{N}}$。通过元素替换，我们获得了 $T_{\mathrm{N}}$ 为957 K的HSC \ce{NaFe5S8} 和 $T_{\mathrm{N}}$ 达到1059 K的BMS \ce{LiFe5O8}。我们的结果为在环境温度下开发铁磁自旋电子学铺平了有前景的道路。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
