First-principles study of magnetoelastic effect in the difluoride compounds MF2 (M = Mn, Fe, Co, Ni)

Article

关键词: AB-INITIO;    DIFFRACTION;    NEUTRON;   

DOI  :  10.1103/PhysRevB.86.054422

来源: SCIE

【 摘 要 】

Employing first-principles density-functional-theory-based calculations, we study the electronic structure and magnetoelastic effect in difluoride compounds MF2 (M = Mn, Fe, Co, Ni). The magnetoelastic-effect-driven cell-parameter changes across the series are found to exhibit nonmonotonic behavior in agreement with recent experimental reports. Our study reveals that this originates from the nonmonotonicity in the exchange striction of the bond-stretching phonon mode associated with the short M-F bond. Our study also uncovers the role of M-F covalency in driving the nonmonotonic behavior of the M-M exchange interaction across the series.

【 授权许可】

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