The structural, electronic, elastic and optical properties of LiGaS2 and LiGaSe2 orthorhombic crystals have been studied using local density approximation and general gradient approximation within first-principles density functional theory calculations. The lattice constants, energy band gap, total density of states and partial density of states have been calculated. The pressure-dependence of elastic stiffness constants (C ij), bulk modulus (B), shear modulus (G), Poisson’s ratio (υ), Young’s modulus (γ) and B/G ratio have been calculated at 0 GPa, 10 GPa, 20 GPa, and 30 GPa pressures. The optical properties such as dielectric constants, absorption spectra, refractive index, extinction coefficient, reflectivity and energy-loss spectra have also been estimated under 0 GPa, 10 GPa, and 20 GPa pressures in the energy range 0–15 eV. The values of 14 elastic and 3 optical parameters have been calculated at different pressures. The estimated values agree well with the known values.
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The authors would like to thank Prof. D.C. Panigrahi, Director, Indian Institute of Technology (ISM), Dhanbad, for the motivation and encouragement in conducting this work.
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Kumar, V., Chandra, S. & Santosh, R. First-Principles Calculations of the Structural, Electronic, Elastic and Optical Properties of LiGaS2 and LiGaSe2 Semiconductors Under Different Pressures. J. Electron. Mater. 47, 1223–1231 (2018). https://doi.org/10.1007/s11664-017-5894-x
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DOI: https://doi.org/10.1007/s11664-017-5894-x