Table of Contents
ISRN Metallurgy
Volume 2012 (2012), Article ID 456762, 7 pages
http://dx.doi.org/10.5402/2012/456762
Research Article

Structural and Electronic Properties of Pure Ta, TaNO, and TaZrNO with Ab Initio Calculations

1Laboratory for Elaboration of New Materials and Characterization (LENMC), University of Ferhat Abbas, Setif 19000, Algeria
2Research Unit on Emerging Materials (RUEM), University of Ferhat Abbas, Setif 19000, Algeria
3Laboratory of Physics and Mechanics of Metallic Materials (LP3M), University of Ferhat Abbas, Setif 19000, Algeria
4DAC Laboratory, Faculty of Sciences, University of Ferhat Abbas, Setif 19000, Algeria
5IPCMS, UMR 7504 CNRS-UDS, 23 Rue de Loess, 67034 Strasbourg Cedex 2, France

Received 8 October 2012; Accepted 15 November 2012

Academic Editors: A. Chrysanthou, Y. Hao, M.-C. Wang, and Y.-d. Wang

Copyright © 2012 T. Chihi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

This paper presents the results of self-consistent first-principle calculations for the crystal structure and electronic structure of pure tantalum, TaNO, and TaZrNO within density functional theory (DFT) for the sake of comparison and shows the influence of allowing elements on the interatomic distance and the Fermi level. The large total densities of states (TDOS) value for TaZrNO implies the highest electronic conductivity. The difference in values is due to the Zr metallic atoms presence in TaZrNO compound. There is a strong interaction between Ta and (N, O) ( , ) in TaON compound, and Zr presence increases this interaction ( , ) in TaZrON compound.