Interplay of electronic correlations and chemical bonding in FeN\(_2\) under pressure
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...
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Published in | arXiv.org |
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Main Author | |
Format | Paper |
Language | English |
Published |
Ithaca
Cornell University Library, arXiv.org
23.07.2024
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Subjects | |
Online Access | Get full text |
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Summary: | 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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ISSN: | 2331-8422 |
DOI: | 10.48550/arxiv.2407.16783 |