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中国物理学会期刊

反钙钛矿型PtcFe3N的高自旋极化率和弱垂直磁各向异性

High spin polarization rate and weak perpendicular magnetic anisotropy in antiperovskite PtcFe3N

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  • Fe4N具有高的居里温度、大的饱和磁化强度、良好的稳定性等优点,在自旋电子器件中得到了广泛的应用。然而,Fe4N的面内磁各向异性限制了其在下一代自旋电子器件中的进一步发展。5d过渡金属Pt具有强自旋轨道耦合(SOC)效应,通过Pt掺杂可实现对Fe4N磁学性能的有效调控。本工作采用基于密度泛函理论的第一性原理计算,系统探究了PtcFe3N(c:顶角原子位置)的电子结构与磁学特性,并与SOC计算结果进行了对比。研究表明,PtcFe3N仍保持立方反钙钛矿结构,且具备良好的金属特性与磁性。由于SOC作用的存在,使得PtcFe3N的总磁矩从8.18 μB(不考虑SOC)增至8.47 μB。此外,PtcFe3N的自旋极化率为-70.4%,绝对值是母体Fe4N(- 47.9%)的1.47倍。进一步研究发现,PtcFe3N的总磁晶各向异性能量密度约为-0.003 J/cm3,表现为弱垂直磁各向异性(PMA)。综上,PtcFe3N具备大磁矩、高自旋极化率、弱PMA等特点,在新一代多场调控的自旋电子器件领域展现出重要的应用潜力,可为该领域发展提供新的材料选择与理论支撑。

    Magnetic anisotropy and spin polarizability are recognized as the critical parameters determining the performance of ferromagnetic electrodes in spintronic devices. Fe4N exhibits a high Curie temperature, high saturation magnetization, and good stability; however, the application in spintronic devices is limited by the low spin polarizability and in-plane magnetic anisotropy (IMA). Atomic doping is an effective method to modulate the magnetic properties of Fe4N. As a heavy metal element, Pt exhibits a strong spin-orbit coupling (SOC) effect. Doping Pt into Fe4N effectively enhances the overall SOC strength of the system, thereby realizing the regulation of the electronic structure and magnetic properties of the material. In this work, the electronic structure and magnetic properties of PtcFe3N were investigated based on the first - principles calculations. The calculated results show that PtcFe3N maintains a cubic anti-perovskite structure with a lattice constant of 3.856 Å. Phonon spectrum and ab initio molecular dynamics simulations confirm that PtcFe3N possesses excellent dynamic and thermodynamic stability. The band structure calculations reveal that PtcFe3N exhibits metallic properties. The band structure of PtcFe3N shows no significant change upon the inclusion of SOC. The band distribution trends along all high-symmetry paths in the Brillouin zone are nearly identical whether SOC is considered or not. The total magnetic moment of PtcFe3N is 8.18 μB without considering SOC. The atomic magnetic moments of FeII and Pt are 2.58 μB and 0.42 μB, respectively. The total magnetic moment of PtcFe3N increases from 8.18 to 8.47 μB when SOC is considered, which is primarily due to the SOC-induced orbital contributions of 0.06 μB and 0.14 μB from the FeII and Pt atoms, respectively. The strong SOC associated with Pt atoms effectively lifts the d-orbital degeneracy and induces an orbital magnetic moment, which in turn enhances the total magnetic moment of the system. The spin polarizability of PtcFe3N is -70.4%, which is 1.47 times larger than that of Fe4N (- 47.9%). In addition, the incorporation of Pt atoms induces the transformation of Fe4N from a weak IMA of 0.029 J/cm3 to a weak perpendicular magnetic anisotropy (PMA) of -0.003 J/cm3. The contributions of FeIIAa (5.104 J/cm3) and FeIIB (- 5.104 J/cm3) atoms to the MCA cancel each other in the system, and the Pt atom contributes an MCA of - 0.003 J/cm3, leading to a weak PMA in PtcFe3N. In summary, PtcFe3N exhibits a large magnetic moment, high spin polarizability, and weak PMA, demonstrating significant application potential in the field of next-generation spintronic devices.

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