Miao Xiaoyan, Li Si, Jiang Zhenyi, Zhang Chunmei, Du Aijun
School of Physics, Northwest University, Xi'an 710127, China.
Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi'an 710127, China.
Phys Chem Chem Phys. 2023 Jul 19;25(28):18826-18832. doi: 10.1039/d3cp01616a.
The electronic structure and magnetic properties of the ferromagnetic FeGeTe monolayer have been extensively studied in recent years. Experimentally, external strain can be produced inevitably during the growth on the substrate. However, the impact of strain on the structural, electronic, and magnetic properties remains largely underexplored. Herein, by using density functional theory, we systematically investigate the crystalline configuration and electronic structure of the FeGeTe monolayer in the presence of external strain. We find that a moderate compressive strain could break the structural vertical symmetry, leading to a sizable out-of-plane dipole moment, while the ferromagnetism can be retained. Surprisingly, strain-induced polarization in the off-center Fe and Ge atoms barely contributes to the energy states at the Fermi level. The efficient decoupling of the conductivity and polarization in the strained FeGeTe monolayer results in an extremely rare phase with the coexistence of polarization, metallicity, and ferromagnetism, , magnetic polar metals for potential applications in magnetoelectricity and spintronics.
近年来,铁磁体FeGeTe单层的电子结构和磁性已得到广泛研究。在实验中,在衬底上生长过程中不可避免地会产生外部应变。然而,应变对结构、电子和磁性的影响在很大程度上仍未得到充分探索。在此,通过使用密度泛函理论,我们系统地研究了存在外部应变时FeGeTe单层的晶体结构和电子结构。我们发现适度的压缩应变会破坏结构的垂直对称性,导致产生可观的面外偶极矩,同时铁磁性得以保留。令人惊讶的是,偏离中心的Fe和Ge原子中应变诱导的极化对费米能级处的能态贡献极小。应变的FeGeTe单层中电导率和极化的有效解耦导致了一种极为罕见的相,即极化、金属性和铁磁性共存,即磁极化金属,有望应用于磁电和自旋电子学领域。