NDLI: Electronic and Magnetic Properties of Cr$_{2}$GeC with GGA + U Approximation

Content Provider	Springer Nature Link
Author	Beuis, M. Azzaz, Y. Ameri, M. Arbouche, O. Bennadji, A. Bensaid, D. Al Douri, Y.
Copyright Year	2016
Abstract	We have investigated the magnetic stability and electronic properties of the compound Cr$_{2}$GeC using the framework of an all-electron full-potential linearized augmented-plane wave (FP-LAPW) method within the generalized gradient (GGA) and + U corrected (GGA + U) approximations. An antiferromagnetic spin ordering of Cr atoms is shown to be the grand state for this compound. Based on its electronic band structures and density of state (DOS), Cr$_{2}$GeC has a metallic character, and from the analysis of the site and momentum projected densities, it is deduced that the bonding is achieved through hybridization of Cr-3d with C-2p states and Cr-3d with Ge-3p states. It is also pointed out that the Cr–C bonding is more covalent than that of Cr–Ge. In the ferromagnetic (FM) phase, the spin-polarized calculation indicates that the total magnetic moment of Cr$_{2}$GeC increases from 0.016 to 3.7 μ $_{B}$. Finally, we conclude that the treatment of the correlated electrons is important for the correct description of this material.
Starting Page	1267
Ending Page	1272
Page Count	6
File Format	PDF
ISSN	15571939
Journal	Journal of Superconductivity and Novel Magnetism
Volume Number	29
Issue Number	5
e-ISSN	15571947
Language	English
Publisher	Springer US
Publisher Date	2016-01-28
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	DFT Phase MAX GGA + U Cr$_{2}$GeC alloy Strongly Correlated Systems, Superconductivity Magnetism, Magnetic Materials Condensed Matter Physics Characterization and Evaluation of Materials
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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