A FP-LAPW Study on Ground State Electronic Nature of RESn3 (RE= La, Ce, Pr and Nd) Intermetallic Compound

Abstract

First principles study of structural and electronic properties of non- magnetic LaSn₃ and CeSn₃ as well as ferromagnetic PrSn₃ and NdSn₃ rare-earth intermetallic compounds, which crystallize in AuCu₃-type structure, is performed using density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The ground state calculations are carried out within PBE-GGA and LSDA approximations for the exchange correlation potential. Lack of availability of data regarding the above properties of RESn₃ motivated us to perform systematic study of these compounds. The ground state properties such as lattice parameter are found to be in good agreement with the available experimental data. The electronic band structure calculations for the studied RESn₃ compounds show metallic character in both majority and minority spin channels.

Keywords: Rare-earth; Density functional theory; Metallic.