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Large magnetostriction of Fe_(1-x)Ge_x and its electronic origin: Density functional study

机译:Fe_(1-x)Ge_x的大磁致伸缩及其电子起源:密度泛函研究

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The magnetostriction of Fe_(1-x)Ge_x with x≤ 25% has been investigated with the density functional all-electron full-potential-linearized augmented plane wave method. It was found that at low concentration the magnetostriction linearly increases with x, because of elimination of Fe-Fe bonds. When Fe atoms get two or more Ge neighbors, starting from x=11%, the magnetostriction rapidly decreases and gradually becomes negative at x=14% along with the development of the DO_3 structure. The spin-orbit coupling interactions among states localized at Fe atoms nearest to Ge are crucial. In particular, the availability of e_g holes above the Fermi level leads to the negative magnetostriction.
机译:利用密度泛函全电子全势线性化增强平面波方法研究了x≤25%的Fe_(1-x)Ge_x的磁致伸缩。发现在低浓度下,由于消除了Fe-Fe键,磁致伸缩随x线性增加。当Fe原子从x = 11%开始与两个或多个Ge相邻时,随着DO_3结构的发展,磁致伸缩迅速降低,并在x = 14%时逐渐变为负。位于最靠近Ge的Fe原子处的状态之间的自旋轨道耦合相互作用至关重要。特别地,在费米能级以上的e_g空穴的可用性导致负磁致伸缩。

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