Fe、Co、Ni混合团簇磁性的密度泛函研究  

Density-functional investigations on the magnetic properties of themixed Fe,Co and Ni clusters

作　　者：陈轩 陆树伟[1] 曹彪炳[1] 段海明[1] CHEN Xuan;LU Shu-Wei;CAO Biao-Bing;DUAN Hai-Ming(College of Physics Science and Technology,Xinjiang University,Urumqi 830046,China)

机构地区：[1]新疆大学物理科学与技术学院,乌鲁木齐830046

出　　处：《原子与分子物理学报》2021年第1期45-51,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11664038);新疆维吾尔自治区自然科学基金(2019D01C038)。

摘　　要：基于13原子二十面体结构,采用密度泛函方法系统计算研究了Fe、Co及Ni单质及二元混合团簇的磁性.发现有限温度下团簇磁性随结构畸变的敏感性随Fe、Co、Ni顺序逐渐减弱,同时发现二十面体结构Fe_(13)及Co_(13)均具有不同磁矩的近简并低能态.对FeNi及CoNi混合团簇、其磁矩随组分的变化不存在反常现象,但对于FeCo混合团簇、其磁矩随组分的演化行为存在个别反常现象.我们认为:这种反常现象能够对FeCo非晶合金中的实验观测结果提供一种可能的理论解释.Based on the 13-atom icosahedral structural model,the magnetic properties of Fe,Co and Ni single and binary mixed clusters are systematically investigated with the density-functional calculations. It is found that the sensitivity of cluster magnetism on structural distortion decreases with the order of Fe,Co and Ni at finite temperature,and that the icosahedral Fe_(13) and Co_(13) all have near-degenerate low energy states with different magnetic moments. There is no abnormal phenomenon for the change of the magnetic moment of the mixed clusters of FeNi and CoNi with the composition,but there are few abnormal phenomena for the evolution of the magnetic moment of the mixed clusters of FeCo with the composition. We believe that this abnormal phenomenon can provide a possible theoretical explanation for the experimental observations in FeCo amorphous alloy.

关 键 词：过渡金属团簇 磁性 密度泛函理论 分子动力学 

分 类 号：O469[理学—凝聚态物理]