论文标题
通过第一原理计算和拉曼实验研究的二维磁性材料MNPS中的磁弹性相互作用
Magnetoelastic interaction in the two-dimensional magnetic material MnPS$_3$ studied by first principles calculations and Raman experiments
论文作者
论文摘要
我们报告了MNPS $ _3 $中磁弹性相互作用的实验和理论研究。在120.2和155.1 cm $^{ - 1} $上测量的拉曼散射响应显示了拉曼活性模式的蓝移，当温度升高到跨抗磁性 - 磁性转变时。已经进行了密度功能理论（DFT）计算，以估计有效的交换相互作用并计算拉曼主动声子模式。该计算得出的结论是，可以通过其相应的正常坐标的对称性来解释具有两个低能声子模式温度的特殊行为，这些坐标的对称性涉及与领先的抗fifermagnetic（AFM）相互作用相关的超级交换角度的虚拟修改。
We report experimental and theoretical studies on the magnetoelastic interactions in MnPS$_3$. Raman scattering response measured as a function of temperature shows a blue shift of the Raman active modes at 120.2 and 155.1 cm$^{-1}$, when the temperature is raised across the antiferromagnetic-paramagnetic transition. Density functional theory (DFT) calculations have been performed to estimate the effective exchange interactions and calculate the Raman active phonon modes. The calculations lead to the conclusion that the peculiar behavior with temperature of the two low energy phonon modes can be explained by the symmetry of their corresponding normal coordinates which involve the virtual modification of the super-exchange angles associated with the leading antiferromagnetic (AFM) interactions.
