An ab-initio Study of the Electronic and Physical Properties of RRhAl (R = La, Y)

The electronic and physical properties under reduced volume the pressure of intermetallic compounds such as LaRhAl in the orthorhombic Pd2 (Mn, Pd)Ge2 type structure and YRhAl in the orthorhombic TiNiSi type structure was obtained by the TBLMTO method . The equilibrium lattice parameters and bulk modulus of these compounds are calculated and compared with the available literature. The electronic band structure and total/partial density of states of these compounds were observed for equilibrium volume and reduced volume. The band structure outputs like Fermi energy (EF) and density of states at Fermi (N(EF)) energy are used to calculate specific heat co-efficient (Y0 ). For YRhAl, the calculated specific heat coefficient is in close agreement with the experimental result. We hope that this work may create interest to do further computations about studying the superconducting nature in these compounds.