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DY: Fachverband Dynamik und Statistische Physik

DY 66: Poster: Stat. Phys. (Gen., Critical Phen., Biol.)

DY 66.6: Poster

Donnerstag, 15. März 2018, 15:30–18:00, Poster A

study ab Initio of the effect of a-Site substitution on the fe1.12te system — •Mir Ali — Computational Physics Laboratory of Materials, Liabes Djillali University of Sidi Bel-Abbes, Algeria

Abstract: 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 xMxTe (M =Ni, Co) have been synthesized 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 second phase with the NiAs-type structure appeared when x passes 0.15. Fe1-xNixTe retains its structure in a concentration between x = 0.1 and 0.15, and Fe1-xCoxTe retains its structure when x is between 0.05 and 0.1 (Blaha 2001)[1]. [1].Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz,J.: WIEN2K,An Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties. Vienna University of Technology, Austria (2001).