Interplay of electronic correlations and chemical bonding in FeN$_2$ under pressure
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909265656020992 |
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| author | Leonov, I. V. |
| author_facet | Leonov, I. V. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_16783 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Interplay of electronic correlations and chemical bonding in FeN$_2$ under pressure Leonov, I. V. Strongly Correlated Electrons Materials Science 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. |
| title | Interplay of electronic correlations and chemical bonding in FeN$_2$ under pressure |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2407.16783 |