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Prediction of room-temperature half-metallicity in layered halide double perovskites
npj Computational Materials ( IF 9.4 ) Pub Date : 2019-11-22 , DOI: 10.1038/s41524-019-0252-6
Jian Xu , Changsong Xu , Jian-Bo Liu , Laurent Bellaiche , Hongjun Xiang , Bai-Xin Liu , Bing Huang

Half-metallic ferromagnets (HMFs) that possess intriguing physical properties with completely spin-polarized current are key candidates for high-efficiency spintronic devices. However, HMFs that could simultaneously have high Curie temperature (Tc), wide half-metallic gap (ΔHM), and large bulk magnetocrystalline anisotropy energy (MAE) are very rare, which significantly restrict their room-temperature (RT) applications. In this article, through materials screening in layered halide double perovskites (LHDPs), we have theoretically identified that Cs4FePb2Cl12, which has good crystallographic, dynamic and thermal stabilities, possesses an intrinsic half-metallic ground-state with a high Tc ~ 450 K. Interestingly, the long-range ferromagnetic ordering in bulk Cs4FePb2Cl12 is contributed by the strong super-superexchange interactions between the neighboring Fe d orbitals mediated by different anionic Cl p orbitals. The high Tc of layered Cs4FePb2Cl12 can be well maintained even in the monolayer limitation, i.e., Tc ~ 370 K for Cs4FePb2Cl12 monolayer, which is critical for nanoscale device applications. Moreover, both bulk and monolayer Cs4FePb2Cl12 can exhibit wide ΔHM ~ 0.55 eV and large MAE >320 μeV/Fe, comparable to that of the best HMFs reported in the literature. Our findings can significantly extend the potentials of LHDPs for high-temperature spintronic applications.



中文翻译:

层状卤化物双钙钛矿中室温半金属的预测

具有引人入胜的物理特性且具有完全自旋极化电流的半金属铁磁体(HMF)是高效自旋电子器件的关键候选人。但是,同时具有高居里温度(T c),宽半金属间隙(ΔHM)和大块体磁晶各向异性能(MAE)的HMF非常罕见,这极大地限制了其室温(RT)应用。在本文中,通过在层状卤化双钙钛矿中进行材料筛选,我们从理论上确定了具有良好晶体学,动态和热稳定性的Cs 4 FePb 2 Cl 12具有高固有的半金属基态。Ť Ç  〜450 K.有趣的是,远距离散装铯铁磁有序4 FePb 212是由相邻的铁之间的强烈超超交换相互作用贡献d由不同的阴离子氯介导的轨道p轨道。高Ť Ç分层Cs的4 FePb 212甚至可以在单层限制地保持良好,即Ť Ç  〜370 K中铯4 FePb 212单层,这对于纳米级设备的应用至关重要。此外,散装和单层铯4 FePb 212可以表现出宽的Δ HM  〜0.55 eV和大MAE> 320μeV/铁,比得上最好HMFS的文献报道。我们的发现可以显着扩展LHDP在高温自旋电子学应用中的潜力。

更新日期:2019-11-22
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