First-principles calculations of structural, electronic, optical and elastic properties of LiEu2Si3

The crystal structural, electronic, optical and elastic properties of LiEu2Si3 are investigated by using the plane-wave pseudopotential density function theory within the local density approximation (LDA). The calculated equilibrium lattice parameters of LiEu2Si3 are smaller than the available experimental data. Furthermore, the optical properties, namely the dielectric function, absorption coefficient and energy loss spectrum, are reported in the energy range of 0–30 eV. Finally, the elastic modulus and Debye temperature are given for reference.

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