Structural, mechanical, electronic, optical properties and effective masses of CuMO_2 (M = Sc, Y, La) compounds: First-principles calculations

摘要

The structural, elastic, mechanical, electronic, optical properties and effective masses of CuM_(IIIB)O_2 (M_(IIIB) = Sc, Y, La) compounds have been investigated by the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory under local density approximation. The equilibrium structural parameters are in good agreement with previous experimental and theoretical data. To our knowledge, there are no available data of elastic constants for comparison. The bulk, shear and Young's modulus, ratio of B/G, Poisson's ratio and Lame's constants of CuM_(IIIB)O_2 have been studied. The electronic structures of CuM_(IIIB)O_2 are consistent with other calculations. The population analysis, charge densities and effective masses have been shown and analyzed. The imaginary and real parts of the dielectric function, refractive index and extinction coefficient of CuM_(IIIB)O_2 are calculated. The interband transitions to absorption of CuM_(IIIB)O_2 have been analyzed.