Ab initio investigation of Fe substitution effect on magnetostructural transition of CoMnGe
Ab initio investigation of Fe substitution effect on magnetostructural transition of CoMnGe
复制标题
DOI：
10.1063/1.5042834
复制
发表时间：
2018-10
期刊：
影响因子：
1.6
通讯作者：
Yuri Okubo;S. Eto;Y. Mitsui;K. Koyama;S. Fujii
中科院分区：
文献类型：
--
作者：
Yuri Okubo;S. Eto;Y. Mitsui;K. Koyama;S. Fujii
对铁磁体系（Co，Fe）MnGe和Co（Mn，Fe）Ge的第一性原理计算表明，随着Fe含量的增加，六方晶胞体积减小，这主要是由于晶格常数c的减小。Fe取代产生沿c轴方向沿着相邻原子之间的距离的减小和这些原子之间的电荷密度的增加。对铁磁体系（Co，Fe）MnGe和Co（Mn，Fe）Ge的第一性原理计算表明，随着Fe含量的增加，六方晶胞体积减小，这主要是由于晶格常数c的减小。Fe取代产生沿c轴方向沿着相邻原子之间的距离的减小和这些原子之间的电荷密度的增加。这种共价键的增强是负责的六方结构的稳定或从六方相到正交相的结构转变温度的降低。
First-principles calculations for the ferromagnetic systems (Co,Fe)MnGe and Co(Mn,Fe)Ge show the hexagonal cell volume decreases as an amount of Fe increases mainly because of the reduction of the lattice constant c. The Fe substitution produces a reduction in the distance between adjacent atoms along the direction of the c axis and an increase in charge density between those atoms. This enhancement of the covalent bond is responsible for the hexagonal-structure stabilization or a decrease of the structural transition temperature from hexagonal to orthorhombic phases.First-principles calculations for the ferromagnetic systems (Co,Fe)MnGe and Co(Mn,Fe)Ge show the hexagonal cell volume decreases as an amount of Fe increases mainly because of the reduction of the lattice constant c. The Fe substitution produces a reduction in the distance between adjacent atoms along the direction of the c axis and an increase in charge density between those atoms. This enhancement of the covalent bond is responsible for the hexagonal-structure stabilization or a decrease of the structural transition temperature from hexagonal to orthorhombic phases.