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arXiv · 2407.16783

Interplay of electronic correlations and chemical bonding in FeN$_2$ under pressure

I. V. Leonov
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Abstract

We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach. Our analysis documents a complex crystal-chemical behavior of FeN$_2$ characterized by the formation of a strongly covalent N-N bond with an unexpected valence state of Fe ions $3+$ (paramagnetic ferric Fe$^{3+}$ ions in the low-spin state), in agreement with available experimental data. Our results reveal weak (orbital-dependent) correlation effects, which are complicated by the possible emergence of multiple spin density wave states on a microscopic level. This suggests the importance of antiferromagnetic spin fluctuations to explain the properties of FeN$_2$ under pressure.

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I. V. Leonov. 2024-07-23. Interplay of electronic correlations and chemical bonding in FeN$_2$ under pressure. https://doi.org/10.1103/physrevb.110.045126

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