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Issue title: V Congress of Theoretical and Computational Physical Chemistry, 8-10 of December of 2014, Altos de Pipe, Caracas, Venezuela
Guest editors: Fernando Ruette, Anibal Sierralta, Morella Sánchez and Ney Luiggi
Article type: Research Article
Authors: Machado F, Pábel J.* | Luiggi A, Ney
Affiliations: Grupo de Física de Metales, Dpto. de Física, Escuela de Ciencias, Núcleo de Sucre, Universidad de Oriente, Oriente, Venezuela
Correspondence: [*] 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:pjmachado001@gmail.com
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.
Keywords: Ti-in intermetallics, FP-LAPW, electronic properties, DFT-GGA, fermi surface
DOI: 10.3233/JCM-160667
Journal: Journal of Computational Methods in Sciences and Engineering, vol. 17, no. 1, pp. 119-126, 2017
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