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首页> 外文期刊>Physica, B. Condensed Matter >First-principles calculations of the magneto-optical Kerr effect in L1_o-type ordered alloys TM-X (TM = Mn, Fe, Co, X = Pt, Au)
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First-principles calculations of the magneto-optical Kerr effect in L1_o-type ordered alloys TM-X (TM = Mn, Fe, Co, X = Pt, Au)

机译：L1_o型有序合金TM-X（TM = Mn，Fe，Co，X = Pt，Au）的磁光Kerr效应的第一性原理计算

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摘要

The magneto-optical polar Kerr effect of L1_o-type ordered alloys TM-X (TM = Mn, Fe, Co, X = Pt, Au) was calculated from the electronic structures given by the first-principles LMTO-ASA method. The calculated results agreed reasonably well with the experimental results. The important optical transitions were identified by detailed analysis of the electronic structures and transition matrix elements. As an example, it was found that the peak structure at 4 eV in the Kerr spectra of Ll_oFeAu mainly originated from the darrow down +- 2 -> farrow down +- 3 transitions on Au, in which the strength of the darrow down _(-2) -> farrow down_(-3) transition was much larger than the darrow down_(+2) -> farrow down_(+3) transition due to the large spin-orbit splitting in Au(5darrow down_(+-2))-band. In this transition, the final state Au(5farrow down_(+-3)) is a small tail state hybridized with the unoccupi9ed Fe(3darrow down) state. Thus, the transition can simply be described as the Au(5barrow down) -> Fe(3darrow down) transition as predicted by Sato et al. [J. Magn. Soc. Japan 20 (S1) (1996) 35]. Another type of transition parrow down_(+-1) -> darrow down_(+-2) on Pt was found to be very strong and plays an important role in the Kerr spectra of TM-Pt, since there are many final states (Pt(5darrow down)) in the transition due to the spin polarization in Pt(5d)-bands.
机译：L1_o型有序合金TM-X（TM = Mn，Fe，Co，X = Pt，Au）的磁光极性克尔效应是根据第一性原理LMTO-ASA方法给出的电子结构计算得出的。计算结果与实验结果吻合得很好。通过对电子结构和跃迁矩阵元素的详细分析，确定了重要的光学跃迁。例如，发现Ll_oFeAu的Kerr光谱中4 eV处的峰结构主要源自Au上的向下的向下+-2->向下的向下+-3跃迁，其中向下的强度_（ -2）-> farrow down _（-3）跃迁比darrow down _（+ 2）-> farrow down _（+ 3）跃迁大得多，这是因为Au（5darrow down _（+-2） ）-带。在此过渡中，最终状态Au（5farrow down _（+-3））是与未占据的Fe（3darrow down）状态杂交的小尾态。因此，该转变可以简单地描述为Sato等人所预测的Au（5向下）→Fe（3向下）转变。 [J.真是的Soc。 Japan 20（S1）（1996）35]。发现Pt上的另一种过渡麻雀down _（+-1）-> darrow down _（+-2）非常强，并且在TM-Pt的Kerr光谱中起着重要作用，因为最终状态很多（Pt （向下5 darrow））归因于Pt（5d）波段中的自旋极化。

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