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Study Ab Initio of the Effect of A-Site Substitution on the Fe1.12Te System
- Source :
- Journal of Superconductivity and Novel Magnetism. 30:3409-3414
- Publication Year :
- 2017
- Publisher :
- Springer Science and Business Media LLC, 2017.
-
Abstract
- In the present work, our aim is to verify the structural, electronic and magnetic properties of both systems Fe1.12Te and (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).
- Subjects :
- Secondary phase
Materials science
Condensed matter physics
Ab initio
02 engineering and technology
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Electronic, Optical and Magnetic Materials
WIEN2k
Crystallography
A-site
Lattice (order)
0103 physical sciences
Density functional theory
010306 general physics
0210 nano-technology
Subjects
Details
- ISSN :
- 15571947 and 15571939
- Volume :
- 30
- Database :
- OpenAIRE
- Journal :
- Journal of Superconductivity and Novel Magnetism
- Accession number :
- edsair.doi...........f079182119eaa2128918432b78471660