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Manganese nitrides should be with amazing properties and promisedapplication, because manganese atom is particular for its magnetism, valencestates, high electron density, etc., and N atoms in compounds form differentsubstructures. It is hard to good synthesize manganese nitride crystals withall established means, therefore, theoretical studies are highly welcome. Inthis study, we systematically examined the stoichiometric phases spaces of Mn-Ncompounds from 0 to 100 GPa based on ab initio calculations, and constructedthe high pressure magnetic phase diagram. Remarkably, N-rich MnN4 with a planarN4 ring was discovered for the first time in the pressure range from 40 to 100GPa. The electronic structures reveal that the N4 ring is driven by the sp2hybridization of nitrogen atoms. This phase with Tc=1.6 K and high bulk modulusB =381 GPa, which make it potentially interesting as a hard superconductivematerial. Moreover, the phase transition sequence for the MnN compound issummarized renewedly, the semi-conducting NM-zb phase (5 GPa) first transformsto metallic AFM-NiAs (40 GPa), which further transforms to the more stablemetallic FM-rs phase. The mechanical properties show that covalent interactionhas a great effect on N-rich structures' hardness and hardly effect on Mn-richstructures in Mn-N compounds.

Pressure-stabilized Planar N4-ring and Bonding Properties in Manganese Nitrides