4.6 Article

Phase Transition and Behaviors of N-N Bonds in Group-IVB Transition-Metal Pernitrides: First-Principles Calculations under High Pressures

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Summary: The study explores the stable crystal structures of zirconium heminitride under different pressures, revealing new high-pressure phases and structural phase transformations. Mechanical and dynamical stabilities of predicted structures are examined, along with the mechanical properties and electronic mechanisms underlying the diverse behaviors of Zr2N compounds.

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