Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study.

ABSTRACT

This study reports a theoretical examination of the structural, electronic, and mechanical properties of the tetragonal structure of Y7Ru4InGe12 by using the generalized gradient approximation of the density functional theory and the plane wave ab initio pseudopotential method. We have mainly studied the electronic properties of the compound. The calculated results of the band structure show that the addition of rare earth elements has a greater effect on Fermi levels. By studying density of states, it is found that Y, Ge, and Ru atoms contribute most to Fermi levels. At the same time, we also studied the partial density of states of Y and Ge atoms in different positions. By calculating the value of B (bulk modulus)/G (shear modulus), Poisson's ratio and Cauchy's pressure found that the compound exhibited ductility. Poisson's ratio can also be used to define the bonding properties of compounds. The results of the calculations show that the superconductivity of Y7Ru4InGe12 is due to significant metallic bonding. The calculated elastic constants show that the compound is mechanically stable.