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• W2952079145 abstract "Unbiased structure searching methods and first-principles density functional theory (DFT) calculations were employed to explore new stable crystal structures of helium azide under high pressure. Five new phases of HeN3 were discovered, namely, C2/m-I, P21/c, R-3c, R-3m and C2/m-II. The study of formation enthalpy of these structures reveals that the C2/m-II phase is the most energetically favorable structure with a pressure in the range of 40–98 GPa, while the R-3m phase is the most stable one with a pressure between 98–300 GPa. Electronic structure calculations from DFT demonstrate that all five newly predicted phases of HeN3 shows semiconducting characteristics. Among them, the R-3m phase under the pressure of 300 GPa has the largest band gap of 5.4 eV. Strong covalent bonding and sp3 hybridization among nitrogen atoms in the structures are revealed by a detailed analysis of electronic localization function distributions and Bader atoms-in-molecules method." @default.
• W2952079145 created "2019-06-27" @default.
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• W2952079145 date "2019-09-01" @default.
• W2952079145 modified "2023-10-16" @default.
• W2952079145 title "New stable structures of HeN3 predicted using first-principles calculations" @default.
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• W2952079145 doi "https://doi.org/10.1016/j.jallcom.2019.06.035" @default.
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