The effect of Hubbard-like interaction on molecular magnetism of TM-coronene complex (TM = Fe and Co)
The effect of Hubbard-like interaction on molecular magnetism of TM-coronene complex (TM = Fe and Co)
复制标题
类哈伯德相互作用对TM-晕苯配合物（TM = Fe和Co）分子磁性的影响
DOI：
10.1088/1361-648x/ab53fa
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
A. Darabi
中科院分区：
文献类型：
--
作者：
M. Afshar;A. Darabi
在相对论密度泛函理论的框架下，采用全势局域轨道方法研究了两种过渡金属吸附原子Fe和Co添加到晕苯分子中的吸附。基于交换相关函数的广义梯度近似（GGA），进行了一系列基于类哈伯德相互作用（U）的固定自旋矩计算。我们发现随着过渡金属-晕苯距离的增加，从低自旋态到高自旋态的转变。此外，Fe-晕苯和钴-晕苯络合物的磁性显示出对 U 值大小的敏感性。在我们的 GGA+U (U = 2 eV) 计算中，Fe-晕苯和 Co-晕苯均发现具有面内磁各向异性的低自旋基态，而 GGA+U (U = 4 eV) 计算则导致具有面外和面内磁各向异性的高自旋态分别为Fe-晕苯和Co-晕苯。
The adsorption of two transition metal adatoms, Fe and Co added to a coronene molecule were studied by means of a full potential local orbital method in the framework of relativistic density functional theory. A sequence of fixed spin moment calculations based on the Hubbard-like interaction (U) were carried out on the basis of the generalized gradient approximation (GGA) of the exchange–correlation functional. We found a transition from low-spin to high-spin state upon increasing the transition metal-coronene distance. Furthermore, the magnetism of both Fe-coronene and Co-coronene complexes revealed sensitivity to the magnitude of the U values. In our GGA+U (U = 2 eV) calculations, a low-spin ground state was found with in-plane magnetic anisotropy for both Fe-coronene and Co-coronene, whereas the GGA+U (U = 4 eV) calculations resulted in high-spin state with out-of-plane and in-plane magnetic anisotropy for Fe-coronene and Co-coronene, respectively.
影响因子：
1.7
作者：
M. Stella;S. Bennie;F. Manby
通讯作者：
M. Stella;S. Bennie;F. Manby