Designing a ferrimagnetic-ferroelastic multiferroic semiconductor in FeMoClO4 nanosheets via element substitution,Nanoscale

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Designing a ferrimagnetic-ferroelastic multiferroic semiconductor in FeMoClO4 nanosheets via element substitution
Nanoscale ( IF 5.8 ) Pub Date : 2022-11-14 , DOI: 10.1039/d2nr05277f
Lijuan Yan ₁ , Xiaofeng Liu _{2,

3,

4} , Pengfei Gao ₅ , Xiangyang Li ₂ , Xingxing Li _{2,

3}

Affiliation

Exploring two-dimensional multiferroic semiconductors, combined with ferro-/ferrimagnetism and ferroelasticity as well as large spin polarization around the valence band maximum (VBM) and conduction band minimum (CBM), is highly desirable but remains a challenging task. Here, via first-principles calculations, we predict such a material based on the square phase FeMoClO₄ nanosheet, which is experimentally accessible by exfoliating its layered bulk. Pristine FeMoClO₄ nanosheets are a weak antiferromagnet with zero spin polarization. After substituting nonmagnetic Mo with magnetic Mn, the resulting FeMnClO₄ nanosheet becomes ferrimagnetic with magnetic ordering temperature significantly enhanced from 14 to 127 K. Besides, the FeMnClO₄ nanosheet is a half semiconductor with its VBM and CBM 100% spin-polarized in the same spin direction. Interestingly, the initial square lattice is distorted into a rectangular one, inducing an in-plane ferroelasticity in the FeMnClO₄ nanosheet with a switching barrier of 27 meV per atom. Moreover, under ferroelastic transition, the orientation of the magnetic easy axis can be reversibly rotated by 90°, indicating a strong magnetoelastic coupling.

中文翻译：

通过元素置换在 FeMoClO4 纳米片中设计亚铁磁-铁弹性多铁性半导体

探索二维多铁性半导体，结合铁/亚铁磁性和铁弹性以及价带最大值 (VBM) 和导带最小值 (CBM) 周围的大自旋极化，是非常可取的，但仍然是一项具有挑战性的任务。在这里，通过第一性原理计算，我们预测了这种基于方相 FeMoClO ₄纳米片的材料，通过剥离其层状块体可以在实验上获得这种材料。原始的 FeMoClO ₄纳米片是一种具有零自旋极化的弱反铁磁体。用磁性 Mn 取代非磁性 Mo 后，所得 FeMnClO ₄纳米片变为亚铁磁性，磁性有序温度从 14 K 显着提高到 127 K。此外，FeMnClO₄纳米片是半半导体，其 VBM 和 CBM 在相同的自旋方向上 100% 自旋极化。_{有趣的是，最初的正方形晶格被扭曲成矩形晶格，从而在 FeMnClO 4}纳米片中产生面内铁弹性，每个原子的转换能垒为 27 meV。此外，在铁弹性转变下，磁易轴的方向可以可逆地旋转90°，表明强磁弹性耦合。

更新日期：2022-11-14

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