Theoretical prediction of the thermodynamic, elastic, electronic and structural properties of the intermetallic compound [formula omitted]: ab initio study

Abstract

The structural, electronic, elastic and thermal properties of the Y2Fe17 compound in the rhombohedral and hexagonal phases were determined by Density Functional Theory (DFT) using the Quantum Espresso numerical package. Computational results showed that for both structures the lattice parameters in the base state are a = 8.4688 Å and c = 12.4226 Å for the rhombohedra, and a = 8.4663 Å and c = 8.2275 Å for the hexagonal. From the electronic properties analysis, a typical behavior of a metallic material is evidenced. Likewise, a majority contribution of the 3d-Fe states was observed, followed by the 4d-Y states, in the magnetization, close to the Fermi level. Magnetism is observed in the two structural phases of Y2Fe17, because there is an asymmetry between the DOS for the majority and minority spin components.