An ab-initio Study of the Electronic and Physical Properties of RRhAl (R = La, Y)| Chapter 6 | Progress in Chemical Science Research Vol. 1

The TBLMTO technique was used to acquire the electrical and physical characteristics of intermetallic compounds such as LaRhAl in the orthorhombic Pd2 (Mn, Pd)Ge2 type structure and YRhAl in the orthorhombic TiNiSi type structure under decreased volume pressure. These compounds' equilibrium lattice parameters and bulk modulus are determined and compared to the literature. For equilibrium volume and decreased volume, the electronic band structure and total/partial density of states of these compounds were observed. The specific heat co-efficient is calculated using band structure outputs such as Fermi energy (EF) and density of states at Fermi (N(EF)) energy (Y0 ). The estimated specific heat coefficient for YRhAl is quite similar to the experimental measurement. We anticipate that our work may pique interest in doing more calculations on the superconducting properties of these molecules.

Author(s) Details:

G. Jaiganesh,
Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102, India.

Please see the link here: https://stm.bookpi.org/PCSR-V1/article/view/6764