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Updated: Jun 7, 2025

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Structure searching and phase relationships in MnN up to 50 GPa: a DFT study
Nursultan E Sagatov1, Aitolkyn S Omarkhan2, Assyl-Dastan B Bazarbek2
1Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Science, Novosibirsk 630090, Russian Federation. n.e.sagatov@gmail.com.
Abstract:
Based on density functional theory and evolutionary algorithms the thermodynamically stable structures of MnN and their stability P-T fields were revealed in the pressure range of 0-50 GPa. The MnN-F4̄3m polymorph (zinc blende-type) was shown to be the ambient pressure phase, while experimentally known MnN-I4/mmm (distorted NaCl-type) is a high-temperature phase quenchable to the ambient condition. At 5.0 GPa and below 500 K the MnN-F4̄3m transforms into a NiAs-type structure, MnN-P63/mmc. With temperature increase, MnN-P63/mmc undergoes the phase transition into MnN-I4/mmm. Above 41.2 GPa the polymorph with a distorted NiAs-type structure, MnN-Pnma, was shown to be the thermodynamically stable phase. Thus, we have shown that the recently synthesized above ∼55 GPa new high-pressure phase of MnN should have the distorted NiAs-type structure. In addition, for all considered MnN polymorphs the mechanical properties were estimated. It was shown that all MnN polymorphs fall below the minimum threshold for hard materials (HV > 20 GPa) and therefore they could not be classified as hard materials.
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