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

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arxiv 2411.04481 v1 pith:Z5GNWB4V submitted 2024-11-07 cond-mat.mtrl-sci

classification cond-mat.mtrl-sci
keywords ferrimagneticmathrmsemiconductorsacutehighhigh-throughputspintronicstemperature
verification ladder T0 review T1 audit T2 compute T3 formal
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abstract

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.

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