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- W3100221837 abstract "Abstract In this paper a sp2-/sp3-hybridized cubic N-rich BN phase dubbed as B28N32 is proposed by first-principles calculations. Structurally, B28N32 is constructed by B-N bonds with different lengths, which can be considered as sp3-hybridized cubic BN blocks interlinked by sp2-hybridized N atoms. Notably, B28N32 is energetically metastable at zero pressure, but the calculated formation enthalpies against to hBN and N2 become negative at pressures above 30 GPa, indicating the viability synthesize of this N-rich compound under pressure. The stabilities of B28N32 compound at zero pressure are confirmed by phonon dispersion spectrum and Born stability criteria. Electronic band structure, density of states and electron orbits calculations show the metallic feature of B28N32 is originate from 2p electrons of sp2-hybridized N atoms, and form a unique 3D conductive network in the framework. The theoretical Vickers hardness of B28N32 estimated with two formulas is 55.3 and 40.8 GPa, respectively, which is supposed to superhard material. The proposed B28N32 enriched the B-N system in theoretically, promising in electronic devices." @default.
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- W3100221837 date "2021-02-01" @default.
- W3100221837 modified "2023-10-16" @default.
- W3100221837 title "Superhard B28N32 with three-dimensional metallicity: First-principles prediction" @default.
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- W3100221837 doi "https://doi.org/10.1016/j.commatsci.2020.110121" @default.
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