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中国物理学会期刊

Ti掺杂单层LiMgP的磁电和拓扑性质调控

Tuning the magnetoelectric and topological properties of Ti-doped LiMgP monolayer

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  • 磁性拓扑材料因其独特的能带结构和贝里曲率诱导的量子输运现象,为低功耗自旋电子学器件的发展提供了全新平台。本文基于密度泛函理论的第一性原理计算,系统研究了Ti掺杂单层LiMgP的结构稳定性、磁基态、电子结构和拓扑性质。结果表明,该体系具有良好的热力学和动力学稳定性。磁性微观机制分析揭示,Ti原子以Ti2+形式处于配体P3-组成的晶体场中心,两个3d电子自旋平行占据自旋向上通道,形成稳定的铁磁基态,居里温度为97 K。在不考虑自旋-轨道耦合时,体系表现为具有100%自旋极化率的铁磁Weyl半金属;引入自旋-轨道耦合后,Weyl点处打开能隙,体系发生拓扑绝缘体相变,并伴随着量子反常霍尔效应的出现。同时,费米能级附近的贝里曲率驱动了显著的反常能斯特效应,反常能斯特系数最高可达到1.54 A/(m·K),远超传统热电材料。这些结果表明Ti掺杂单层LiMgP是自旋-轨道耦合诱导的磁性拓扑材料,兼具量子反常霍尔效应和反常能斯特效应,为探索低功耗自旋电子学和高效热电转换提供了理想平台。

     

    Magnetic topological materials, which combine non-trivial band topology with intrinsic magnetism, have emerged as a promising platform for low-power spintronics. In this work, we systematically investigate the structural stability, magnetic ground state, electronic structure, and topological properties of a Ti-doped LiMgP monolayer by using first-principles calculations within the density functional theory (DFT) framework. The calculated binding energy (Eb) and formation energy (Ef) indicate excellent structural stability and suggest the experimental feasibility of synthesizing this material. Phonon dispersion and ab initio molecular dynamics (AIMD) simulations at different temperatures further demonstrate the outstanding dynamical and thermodynamic stability of the system. A thorough analysis of the magnetic mechanism reveals that the Ti atoms exist in the form of a Ti2+ valence state at the center of a planar triangle crystal field generated by the surrounding P3- ligands. Driven by Hund's rule, the two 3d electrons occupy parallel spin states in the spin-up channel, giving rise to local magnetic moments that align ferromagnetically through exchange interactions. Monte Carlo (MC) simulations based on the extracted Heisenberg exchange parameters yield a ferromagnetic ground state with a Curie temperature (TC) of 97 K. In the absence of spin-orbit coupling (SOC), the monolayer behaves as a fully spin-polarized (100%) ferromagnetic Weyl semimetal. Upon including SOC, a global band gap opens, gapping out the Weyl points, driving a topological phase transition to a magnetic topological insulator and giving rise to the quantum anomalous Hall effect (QAHE) with a Chern number of C = +1. Furthermore, the pronounced Berry curvature near the Fermi level (EF) produces a significant anomalous Nernst effect (ANE), with the anomalous Nernst coefficient reaching up to 1.54 A/(m·K), which substantially exceeds that of conventional thermoelectric materials. These findings establish the Ti-doped LiMgP monolayer as an SOC-driven magnetic topological material that uniquely integrates ferromagnetic half-metallicity, topologically non-trivial band structure, and large Berry curvature responses, positioning it as an ideal platform for exploring both low-power spintronic devices and efficient transverse thermoelectric conversion.

     

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