Electronic and structural properties of γ-Be3N2 by LCAO method AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.03.024

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First-principles calculations are performed to report electronic and structural properties of γ-Be3N2 following the linear combination of atomic orbitals method within the framework of density functional theory. The calculations are performed while considering the exchange scheme of Becke and two correlation functionals i.e. P86 and P92, based on the generalized gradient approximation. The total energy calculations are performed to estimate equilibrium lattice constant, bulk modulus and its pressure derivative. The X-ray structure factors are also reported. The derived quantities are compared with the other results wherever available. Among electronic properties, we have computed isotropic and directional Compton profiles. The results are analyzed in terms of anisotropies. The bonding characteristics are discussed utilising the autocorrelation functions and anisotropies. The large charge transfer and anisotropies predicted in γ-Be3N2 indicate atypical nature of bonding.