Interplay of electronic correlations and chemical bonding in FeN2 under pressure
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 FeN2 using the DFT+dynamical mean-field theory approach. Our analysis documents a complex crystal-chemical behavior of FeN2 characterized by the formation of a strongly covalent N-N bond with an unexpected valence state of Fe ions 3+ (paramagnetic ferric Fe3+ 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 FeN2 under pressure.
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