Using density functional calculations, we elucidate the interaction between magnons and phonons on Fe(001) and O/Fe(001) surfaces. The effective Heisenberg exchange parameters between neighbor sites (J_i) were derived by fitting the ab initio spin spiral dispersion relation to a classical Heisenberg model. In bulk Fe, J_5b has a larger amplitude than J_2b-J_4b. Surface magnons were softer on the Fe(001) surface than in bulk, but were strengthened on the O/Fe(001) surface through strong interactions between the O and Fe atoms. The four calculated high-energy phonon modes of O/Fe(001) excellently agreed with the experimental measurements. The J₂ in O/Fe(001) decreased significantly with increasing phonon amplitude. Phonon-magnon coupling occurred more easily on O/Fe(001) than on Fe(001). The softening of the magnon on the O/Fe(001) with phonon amplitude was attributed to the reduced amplitude of longitudinal excitations. Magnetic moment of the Fe atom of the second layer (Fe2) was especially sensitive to phonon amplitude, regardless of the motion direction of the Fe2 atoms.

中文翻译：

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O / Fe（001）表面的强声子-磁振子耦合

使用密度泛函计算，我们阐明了Fe（001）和O / Fe（001）表面上的磁振子和声子之间的相互作用。通过将从头算起的自旋螺旋色散关系拟合到经典的海森堡模型，可以得出相邻位点之间的有效海森堡交换参数（J _i）。在块状Fe中，J _{5 b}的幅度大于J _{2 b} - J _{4 b的}幅度。Fe（001）表面的表面磁振子比散装的强，但O和Fe（001）表面的O和Fe原子之间的强相互作用增强了表面磁振子。O / Fe（001）的四种计算出的高能声子模式与实验测量结果非常吻合。O / Fe（001）中的J ₂随着声子幅度的增加而显着降低。O / Fe（001）上的声子-磁振子耦合比Fe（001）上更容易发生。O / Fe（001）上具有声子振幅的磁振子的软化归因于纵向激励振幅的减小。无论Fe2原子的运动方向如何，第二层（Fe2）的Fe原子的磁矩对声子振幅特别敏感。