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

TL;DR

This study uses high-throughput density functional theory to identify ferrimagnetic semiconductors with ultrahigh Ne9el temperatures, advancing materials for room-temperature spintronics.

Contribution

It reports the discovery of 19 ferrimagnetic semiconductor candidates with record-high Ne9el temperatures through computational screening.

Findings

Identified 19 promising ferrimagnetic semiconductors from 44,000 structures.

Achieved Ne9el temperatures up to 1059 K in candidate materials.

Provided pathways for developing room-temperature ferrimagnetic spintronics.

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.