Abstract:The electronic, optical, and lattice-dynamical properties of YIr2X2(X=Si, Ge) compounds are investigated using the first-principles plane-wave pseudopotential method within the GGA approximation. In particular, the lattice constant, density of state, dielectric constant, refractive index and phonon properties are calculated and discussed. The calculated lattice parameters are in good agreement with previous experimental and theoretical data, whereas the formation enthalpies of the compounds are -1.149 and -0.8… Show more
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