Electronic and magnetic properties of the 2H-NbS2 intercalated by 3d transition metal atoms
Electronic and magnetic properties of the 2H-NbS2 intercalated by 3d transition metal atoms
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DOI：
10.1515/znb-2018-0173
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发表时间：
2016-07
期刊：
影响因子：
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通讯作者：
S. Polesya;S. Mankovsky;H. Ebert
中科院分区：
文献类型：
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作者：
S. Polesya;S. Mankovsky;H. Ebert
摘要采用Korringa-Kohn-Rostoker电子结构方法研究了Cr ~ Ni 3d元素插层化合物2 H-NbS 2的电子结构和磁性。在这里，我们考虑在有序相内具有3×3 $\sqrt 3 \times \sqrt 3 $排列的磁性原子的嵌入33%的相。我们分析了嵌入剂的结构参数对磁性和电子性质的影响。从第一原理计算的交换耦合参数已被用于随后的Monte Carlo模拟。在这些调查中，FM秩序被发现为Cr和Mn插入相的基态配置与居里温度与实验符合得很好。根据MonteCarlo模拟，Fe 1/3 NbS 2具有复杂的非共线磁结构，总磁矩未补偿，而Co 1/3 NbS 2和Ni 1/3 NbS 2是反铁磁的，这与实验结果一致。
Abstract The electronic structure and magnetic properties of the compound 2H-NbS2 intercalated by 3d elements from Cr to Ni, have been investigated using the Korringa–Kohn–Rostoker electronic structure method. Here, we consider the phases with 33% of intercalation within the ordered phase having a 3×3 $\sqrt 3 \times \sqrt 3 $ arrangement of the magnetic atoms. We analyze the relationship of the magnetic and electronic properties on the structural parameters dependent on the intercalant. The exchange coupling parameters calculated from first principles have been used for subsequent Monte Carlo simulations. Within these investigations, the FM order was found for the Cr and Mn intercalated phases as ground state configuration with a Curie temperature being in good agreement with the experiment. According to the Monte Carlo simulation, Fe1/3NbS2 has a complicated noncollinear magnetic structure with a noncompensated total magnetic moment, whereas Co1/3NbS2 and Ni1/3NbS2 are found to be antiferromagnetic, all in line with experimental observations.