Comparative Anlysis of Structural, Electronic and Thermal Properties of ALRE (RE = Y, Pr, Gd)

Abstract

The properties of AlRE in B2 structure have been analysed using the first-principles method. The structural and electronic properties were investigated using the generalized gradient approximation (GGA) method and by TBLMTO method in the context of density functional theory. The electronic band structure calculations carried out to obtain the total energy of the AlRE (RE= Y, Pr, Gd) inter-metallic compound using the first principles FP-LAPW method by Shugani et al and that using TB-LMTO method by Srivastava et al have been compared with experimental data.The equilibrium cell volume Vo is found to be 315.90 a.u3 and 294.82 a.u.3 (43.69) for AlY by FP-LAPW and TB-LMTO respectively.While Vo for AlPr and AlGd is 322.36 a.u.3 , 297.58 a.u.3 (44.099) and 307.57 a.u3, 283.55 a.u.3 (42.02 ).The computed lattice parameter (3.604 Å) and bulk modulus (62.40 GPa) by TB-LMTO and 3.522 and 79.5for AlY by FP-LAPW method while 3.628Å, 65.5GPa for AlPr, 3.572Å, 49.42GPa for AlGd by TB-LMTO and3.533Å, 55.11GPa for AlPr, 3.47Å, 70.60GPa for AlGd by FP-LAPW method. The electronic band structure and energy-dependent density of states reveal the metallic nature of the titled Rare-earth inter- metallic compounds.