A first-principles investigation of a new hard multi-layered MnB2 structure

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Abstract

ReB2-type MnB2 has always been considered to be the ground-state structure of MnB2. However, subsequent theoretical study has revealed that this structure is easy to decompose into elemental Mn and B under ambient conditions, which motivated us to look for a stable MnB2 structure at high pressures. Using structure prediction algorithm USPEX and density functional theory calculations, we found a stable multi-layered MnB2 structure with space group Immm at high pressure. The calculated hardness of Immm-MnB2 is 22.5 GPa, which makes it a potential hard multifunctional material along with its conductive and magnetic properties. The hexagonal graphene-like boron networks of Immm-MnB2 contribute to its hardness and stability.

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Xu, C., Bao, K., Ma, S., Ma, Y., Wei, S., Shao, Z., … Cui, T. (2017). A first-principles investigation of a new hard multi-layered MnB2 structure. RSC Advances, 7(17), 10559–10563. https://doi.org/10.1039/c6ra27148k

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