Study Ab Initio of the Effect of A-Site Substitution on the Fe1.12Te System

In the present work, our aim is to verify the structural, electronic and magnetic properties of both systems Fe1.12Te and <RTX> (R = Fe, X = Te and T = Ni, Co) in the P4/nmm structure. For this task, we use the density functional theory (DFT) as a theoretical tool integrated into wien2k code (Blaha 2001). The solid Fe1 ? x Mx Te (M = Ni, Co) have been synthesised by Kazakov et al. (Chem. Met. Alloys 3, 155–160 2010). They have observed a systematic shift of the lattice parameters for both systems for M = Ni and Co till x = 0.1, then a secondary phase with the NiAs-type structure appeared when x passes 0.15. Fe1 ? x Nix Te retains its structure in a concentration between x = 0.1 and 0.15, and Fe1 ? x CoxTe retains its structure when x is between 0.05 and 0.1 (Blaha 2001).