Electronic structure calculations for the ternary intermetallic compounds A_2MX and AMX_2 (A=Li; M=Rh, Pd, Ir, Pt; X=Al, Ga, In) using density-functional theory

摘要

The electronic structure of the ternary intermetallic compounds A_2MX and AMX_2 (A=Li; M=Rh, Pd, Ir, Pt; X=Al, Ga, In) was investigated by density-functional theory within the local density approximation. The band structures and the chemical binding were analyzed in terms of orthogonal orbital projections. The results confirm the existence of a covalently bound MX sublattice as assumed in the Extended Zintl Concept. The analysis indicates strong hybridization between metal d and ligand p orbitals with some participation of metal s and ligand s and a direct X-X interaction in LiMX_2. The metal ligand interaction increases in the order Pd