AI 中文总结
开发基于应变依赖海森堡模型的二维磁体磁弹性耦合第一性原理框架，揭示单层NiPS₃弱各向同性耦合、CrPS₃强各向异性耦合及应变驱动磁相转变特性，为低维磁体磁弹性效应量化提供通用途径。
AI 中文摘要
我们开发了一种基于应变依赖海森堡模型的二维磁体磁弹性耦合第一性原理框架。该方法中，交换相互作用的应变导数可直接获取磁致伸缩与弹性张量的磁重整化，建立自旋相互作用与弹性响应的微观联系。将该方法应用于单层NiPS₃和CrPS₄，二者表现出截然不同的磁弹性行为：NiPS₃显示弱且近各向同性的自旋-晶格耦合，与稳定的锯齿状反铁磁基态一致；CrPS₄则呈现强各向异性耦合，引发应变驱动的自旋螺旋相与铁磁相转变，并导致临界温度和弹性响应的显著变化。研究结果为量化低维磁体的磁弹性效应提供了通用途径，并凸显CrPS₄是磁序应变工程的理想平台。
英文摘要
We develop a first-principles framework for magnetoelastic coupling in two-dimensional magnets based on a strain-dependent Heisenberg model. In this approach, strain derivatives of the exchange interactions provide direct access to magnetostriction and to the magnetic renormalization of the elastic tensor, establishing a microscopic link between spin interactions and elastic response. We apply the method to monolayer NiPS$_3$ and CrPS$_4$, which exhibit contrasting magnetoelastic behavior. NiPS$_3$ shows weak and nearly isotropic spin-lattice coupling, consistent with a robust zigzag antiferromagnetic ground state. In contrast, CrPS$_4$ displays strong anisotropic coupling, leading to strain-driven transitions between spin-spiral and ferromagnetic phases and significant changes in the critical temperature and elastic response. Our results demonstrate a general route to quantify magnetoelastic effects in low-dimensional magnets and highlight CrPS$_4$ as a promising platform for strain engineering of magnetic order.
Comments12 pages, 11 figures, 3 tables
