Magnetic properties of stoichiometric and defective Co9S8,Physical Chemistry Chemical Physics

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Magnetic properties of stoichiometric and defective Co9S8
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-12-22 00:00:00 , DOI: 10.1039/c7cp06637f
Marco Fronzi _{1,

2,

3,

4,

5} , Sherif Abdulkader Tawfik _{6,

7,

8,

9} , Catherine Stampfl _{9,

10,

11,

12} , Michael J. Ford _{6,

7,

8,

9}

Affiliation

In this paper, we present a detailed study of the stoichiometric and reduced Co₉S₈ pentlandite magnetic properties, based on density functional theory. We analyze both its geometry and electronic properties and show that only by the inclusion of the Hubbard term it is possible to correctly describe d–d splitting, which is necessary to accurately characterize the Co₉S₈ spin configuration and its antiferromagnetic nature. We also analyze the effect of sulfur vacancies and predict the formation of ferromagnetic clusters that give local ferromagnetic character to non-stoichiometric Co₉S₈, which may explain the contradictory experimental results reported in the literature.

中文翻译：

化学计量和有缺陷的Co ₉ S _8的磁性

在本文中，我们基于密度泛函理论，对化学计量的和还原的Co ₉ S ₈膨润土磁性能进行了详细研究。我们分析了它的几何形状和电子性质，并表明只有通过包含Hubbard项，才能正确描述d–d分裂，这对于准确表征Co ₉ S ₈自旋构型及其反铁磁性质是必要的。我们还分析了硫空位的影响并预测了形成非化学计量比的Co ₉ S _8的局部铁磁特征的铁磁簇，这可能解释了文献中报道的矛盾实验结果。

更新日期：2017-12-22

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