Eur. Phys. J. Appl. Phys. 55, 20101 (2011)
https://doi.org/10.1051/epjap/2011100479

Structural stability and electronic properties of M₂TaN₃, ε-TaN and MTa₂N₃ (M = Ti, Zr, Hf) compounds

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

^a e-mail: tchihi2001@yahoo.fr
^b e-mail: fatmimessaoud@yahoo.fr

Received: 2 December 2010
Revised: 20 March 2011
Accepted: 31 March 2011
Published online: 11 August 2011

Abstract

Using a Plane-Wave Pseudo-Potential (PWPP) method, total energy and band structure calculations for M₂TaN₃, ε-TaN and MTa₂N₃ (M = a transition metal, TM) compounds have been performed in order to understand their structural stability and electronic properties. To do that, we first focus on ε-TaN compounds. The exchange correlation is treated using the Generalized Gradient Approximation (GGA). The Virtual Crystal Approximation (VCA) is then used to examine the structural stability when substituting Ti, Zr or Hf to a Ta atom either in a cell corner [^c(M)(Ta₂N₃)] or inside the cell [ⁱⁿ(M₂)(TaN₃)]. Actually, substitution of Ta by a Ti, Zr or Hf atom at a corner site does slightly change the corresponding lattice constant. Also we calculate ground-state quantities such as elastic constants, shear moduli, Young’s modulus and bulk modulus as well as Poisson’s ratio. The corresponding results for band structures and densities of states are shown as well. As far as we know our work is a pioneer attempt to determine elastic, mechanic and electronic properties for M₂TaN₃ and MTa₂N₃ (M = TM) compounds.