MATEC Web of Conferences
Volume 5, 2013REMCES XII – XIIe Rencontre Marocaine sur la Chimie de l'État Solide
|Number of page(s)||3|
|Published online||09 September 2013|
Structural, elastic, electronic and magnetic properties of Fe3AC; A = Al, Ga and In
1 Laboratoire d’Études des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif, Algeria
2 Laboratory for Developing New Materials and their Characterizations, University of Setif, Algeria
a e-mail: email@example.com
We report first principle calculations on the structural, electronic and magnetic properties of antiperovskite Fe3AC; A = Al, Ga and In. Calculations show that these compounds are more stable in the magnetic states, the estimated equilibrium lattice parameters (a and V) are in agreement with the experimental data. From the single crystal elastic constants, the polycrystalline elastic moduli is estimated. Similar to previous studies on carbides antiperovskite, these compounds are good electrical conductors. The analysis of the total and partial densities of states shows that the conductivity is assured by d electrons of the transition metal atoms. The magnetic character in these compounds is mainly related to the spin polarization of Fe-d electrons. The magnetic moment per unit formula is found to decrease from 3.52 μB to 3.06 μB corresponding to Fe3InC and Fe3AlC respectively.
© Owned by the authors, published by EDP Sciences, 2013
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 2.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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.