First-principles study of lattice instabilities in ferromagnetic L12 Fe3Ni: direct force constants method versus linear response
First-principles study of lattice instabilities in ferromagnetic L12 Fe3Ni: direct force constants method versus linear response
复制标题
铁磁 L12 Fe3Ni 晶格不稳定性的第一性原理研究：直接力常数法与线性响应
DOI：
10.1080/01411590600961479
复制
发表时间：
2006
影响因子：
1.6
通讯作者：
P. Entel
中科院分区：
文献类型：
--
作者：
W. Adeagbo;A. Zayak;P. Entel
采用两种强有力的第一性原理方法计算了铁磁Fe3Ni在L12结构中沿着高对称性方向的声子色散关系：直接力常数法和线性响应法，前者与标准从头算方法结合使用，后者完全基于密度泛函微扰理论.这两种方法已成功地应用于揭示Fe3Ni中因瓦问题的实验观察，特别是在[110]方向上。它们也有助于更多地阐明在[111]方向推测的TA模式的额外软化。
The phonon-dispersion relations for ferromagnetic Fe3Ni in the L12 structure are computed along the high symmetry directions using two powerful first-principles techniques: direct force constants method, which is used in conjunction with a standard ab-initio method, and the linear response approach that is based entirely on the density-functional-perturbation theory. The two methods have been applied with success to reveal the experimental observations that characterize the Invar problem in Fe3Ni most especially in the [110] direction. They also help to shed more light on the additional softening of the TA mode being speculated in [111] direction.