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Madiha Makhdoom,Muhammad Imran Jamil,Sikander Azam,Muhammad Irfan,Zeesham Abbas,Banat Gul,Saleem Ayaz Khan,Xiaotian Wang 한국물리학회 2019 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.74 No.12
A hydrogen storage material can also be used as a potential and effective solid reducing agent in addition to its applications as an important energy carrier. The density function theory has been used to find the structural and optoelectronic properties of the Li$_{2}$NH compound. The exchange-correlation functional based GGA (generalized gradient approximation) is applied for calculating structural and optoelectronic properties. The expression for the formation is used to identify the stability, which is further confirmed by calculating the structural properties of Li$_{2}$NH. The calculations of the band structure show that a direct band gap is present between the occupied Li and N orbitals. A deep analysis of the optical properties was performed under incident photon radiation at energies up to 14 eV. Our calculated refractive index $n$(0) and the static part of the dielectric constant $\varepsilon_{2}$(0) are analogous to the experimental and other reported theoretical value.