Magnetic structure of bcc and fcc manganese
Magnetic structure of bcc and fcc manganese
复制标题
BCC 和 FCC 锰的磁性结构
DOI：
10.1063/1.340546
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
Y. Zhao
中科院分区：
文献类型：
--
作者：
N. Brener;G. Fuster;J. Callaway;J. L. Fry;Y. Zhao
使用自洽能带结构计算来获得 bcc 和 fcc Mn 的铁磁矩与晶格常数的函数关系。发现bcc Mn的铁磁矩随着晶格常数的增加而从小值到大值不连续地变化，而fcc磁矩随着原子体积的增加而从零到大值不连续地变化。在 bcc 情况下，跃迁发生在低自旋态和高自旋态共存的狭窄双矩区域内。来自 bcc 和 fcc Mn 磁化率计算的信息用于预测在某些晶格常数范围内基态是铁磁还是反铁磁。
Self‐consistent band‐structure calculations are used to obtain the ferromagnetic moment as a function of lattice constant for bcc and fcc Mn. The ferromagnetic moment of bcc Mn is found to change discontinuously from a small to a large value as the lattice constant increases, while the fcc moment is found to change discontinuously from zero to a large value with increasing atomic volume. In the bcc case, the transition occurs inside a narrow double moment region in which the low spin and high spin states coexist. Information from magnetic susceptibility calculations on bcc and fcc Mn is used to predict whether the ground state is ferromagnetic or antiferromagnetic in certain ranges of lattice constant.