Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure

Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density app...
Ausführliche Beschreibung

Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions. Ausführliche Beschreibung