J. Phys. IV France 07 (1997) C1-717-C1-718
An ab-initio Study of Optical Properties of Perovskites : LaMO3 and YMO3 (M = Ti-Cu)M.A. Khan, S. Bouarab, A. Vega and L.C. Balbás
Departamento de Fisica Teórica, Universidad de Valladolid, 47011 Valladodid, Spain
A self-consistent first principles energy band calculation is performed. The energies and eigen functions thus obtained are used to calculate interband transition elements in dipole approximation. The imaginary part of the dielectric constant as well as the optical conductivities of perovskites LaMO3 and YMO3 (M=Ti-Cu) are calculated. The origin of the structures can be explained on the basis of their respective energy bands. When compared with available experimental data one finds a good agreement with theoretical results.
© EDP Sciences 1997