Ab-Initio Study on the Magnetic Structures in the Ordered Mn $_{3}$Pt Alloy
Ab-Initio Study on the Magnetic Structures in the Ordered Mn $_{3}$Pt Alloy
复制标题
DOI：
10.1109/tmag.2008.2001678
复制
发表时间：
2008-06
影响因子：
2.1
通讯作者：
Y. Kota;H. Tsuchiura;A. Sakuma
中科院分区：
文献类型：
--
作者：
Y. Kota;H. Tsuchiura;A. Sakuma
我们在密度泛函理论中研究了磁有序 Mn3Pt 合金的电子态。人们认为，三分之一的 Mn3Pt 原子在 400 K <T<475 K 温度范围内实现的反铁磁相（所谓的 F 相）中没有磁矩。我们证明，这种实验建议的自旋构型在能量上非常不利，以至于与 F 相无关。我们讨论了三分之一 Mn 原子上的自旋矩不是顺磁性而是在 F 相中热波动的可能性。目前的结果与最近的中子散射研究[T.池田和 Y. Tsunoda，J. Phys。苏克。日本，卷。 72，第 2614-2621 页，2003 年 10 月]。
We study the electronic states of the magnetically ordered Mn3Pt alloy within the density functional theory. Mn3Pt has been believed that one third of Mn atoms have no magnetic moment in an antiferromagnetic phase (so-called the F-phase) realized in the temperature range of 400 K <T<475 K. We show that this experimentally suggested spin configuration is energetically so much unfavorable that it would be irrelevant to the F-phase. We discuss the possibility that the spin moments on the one third of Mn atoms are not paramagnetic but thermally fluctuating in the F-phase. The present results have an immediate connection with the recent neutron scattering study [T. Ikeda and Y. Tsunoda, J. Phys. Soc. Jpn., vol. 72, pp. 2614-2621, October 2003].