AI 中文总结
研究由MnPS$_3$单层和WS$_2$单层形成的vdW异质结构，通过第一性原理计算，发现其界面有丰富相互作用现象，电子结构和能带排列可调，能控制交变磁相和谷分裂，是自旋和谷电子学应用的高可调平台。
AI 中文摘要
反铁磁体中反演（$\mathcal{P}$）对称性的有意破坏已成为诱导各种特性的有效手段，如Berry曲率的出现、自旋-谷锁定、磁电耦合以及从传统反铁磁性到交变磁性的转变。在非磁性系统中，强自旋轨道相互作用（SOI）下的反演对称性破坏会通过Rashba效应产生动量依赖的自旋分裂。基于此，通过密度泛函理论进行第一性原理计算，研究由$\mathcal{P}$对称的MnPS$_3$单层和WS$_2$单层形成的范德华（vdW）异质结构。结果表明，该界面存在丰富的相互作用现象，包括交变磁相、Rashba自旋分裂、自旋-谷锁定和谷极化。该异质结构具有约1.65~eV的直接带隙和I型能带排列，表现出半导体行为。通过外部电场和面内双轴应变可在I型和II型之间有效调节电子结构和能带排列，还能对交变磁相和谷分裂进行强控制。这些发现表明该vdW异质结构是一个高度可调的平台，在自旋电子学和谷电子学应用中具有巨大潜力。
英文摘要
The deliberate breaking of inversion ($\mathcal{P}$) symmetry in antiferromagnets has recently emerged as an effective means to induce various features, such as the emergence of Berry curvature, spin-valley locking, magnetoelectric coupling, and the transition from conventional antiferromagnetism to altermagnetism. Conversely, in non-magnetic systems, inversion symmetry breaking in the presence of strong spin-orbit interaction (SOI) gives rise to momentum-dependent spin splitting via the Rashba effect, enabling tunable spin polarization through external electric fields. Motivated by recent advances in two-dimensional materials, we perform first-principles calculations based on density functional theory to investigate the van der Waals (vdW) heterostructure formed by a $\mathcal{P}$-symmetric MnPS$_3$ monolayer and a WS$_2$ monolayer. We demonstrate that the interface hosts a rich interplay of emergent phenomena, including an altermagnetic phase, Rashba spin splitting, spin-valley locking, and valley polarization. Our results demonstrate that the heterostructure exhibits semiconducting behavior with a direct band gap of approximately 1.65~eV and a type-I band alignment. Remarkably, the electronic structure and band alignment can be effectively tuned between type-I and type-II regimes via an external electric field and in-plane biaxial strain. Furthermore, field-induced modulation enables strong control over the altermagnetic phase and the valley splitting. These findings establish the proposed vdW heterostructure as a highly tunable platform with significant potential for spintronic and valleytronic applications.
Comments17 pages, 15 figures
