Affiliations: Grupo de Física de Metales, Dpto. de Física, Escuela de Ciencias, Núcleo de Sucre, Universidad de Oriente, Oriente, Venezuela
Correspondence:
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Corresponding author: Pábel J. Machado F., Grupo de Física de Metales, Dpto. de Física, Escuela de Ciencias, Núcleo de Sucre, Universidad de Oriente, Oriente, Venezuela. E-mail:[email protected]
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.
