Theoretical insight into the structural, elastic and electronic properties of N4H4 compounds AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.009

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Highlights • Orthorhombic, triclinic and monoclinic N4H4 have been studied. • Orthorhombic and triclinic N4H4 are ductile and monoclinic N4H4 is brittle. • The N zigzag chains along b axis of monoclinic N4H4 result in large c22. Using the first-principles calculations, we have investigated the structural, elastic and electronic properties of N4H4 compounds. The calculated structural parameters of three structures are in agreement with the available theoretical and experimental data. The independent elastic constants, bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio of three structures have been calculated and are shown to understand their elastic and mechanical properties. The electronic band structures, density of states and charge density distributions of three structures have been studied, indicating that there are covalent NN and NH bonds.