Eur. Phys. J. Appl. Phys.
Volume 55, Number 2, August 2011
|Number of page(s)||7|
|Section||Semiconductors and Devices|
|Published online||11 August 2011|
Structural stability and electronic properties of M2TaN3, ε-TaN and MTa2N3 (M = Ti, Zr, Hf) compounds
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
Revised: 20 March 2011
Accepted: 31 March 2011
Published online: 11 August 2011
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.
© EDP Sciences, 2011
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.