Electronic properties of the intermetallic compound Ti 2 In 5 using the density functional theory

Abstract

The identification of structurally stable phases in the In-Ti system is an open topic and currently there are four confirmed intermetallic phases: Ti₃In, Ti₃In₂, Ti₂In₅ y Ti₅In₈. The most studied of this compounds is Ti₃In, however, the properties of the others are not well known. For this reason, this work is a study of the electronic properties of the compound Ti₂In₅ using the density functional theory and the FP-LAPW method. The band structure shows the metallic character of the material, although for some directions in the k-space the electronic bands do not intercept the Fermi level. The density of states shows that in the vicinity of the Fermi level the greatest contribution comes from the d orbital of titanium, showing the importance of Ti in the metallic behavior of the material. The density contour plots shows a great contribution of indium atoms at the basal plane, while above this, but in lower quantity titanium atoms are also distributed. The Fermi surface of Ti₂In₅ is reported. The cohesive energy and the formation enthalpy were determined, showing an energetic condition that is more favorable than in the pure constituents alone.