Electronic and Magnetic Properties of Cr2GeC with GGA + U Approximation
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- 作者：M. Benouis ; Y. Azzaz ; M. Ameri ; O. Arbouche…
- 关键词：DFT ; Phase MAX ; GGA + U ; Cr2GeC alloy
- 刊名：Journal of Superconductivity Incorporating Novel Magnetism
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：29
- 期：5
- 页码：1267-1272
- 全文大小：1,600 KB
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Y. Azzaz (1)
M. Ameri (1)
O. Arbouche (1)
A. Bennadji (1)
D. Bensaid (1)
Y. Al-Douri (2)
1. Laboratory of Physico-Chemistry of Advanced Materials, University of Sidi Bel Abbes, Sidi Bel Abbes, 22000, Algeria
2. Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000, Kangar, Perlis, Malaysia - 刊物类别：Physics and Astronomy
- 刊物主题：Physics
Superconductivity, Superfluidity and Quantum Fluids
Magnetism and Magnetic Materials
Condensed Matter
Characterization and Evaluation Materials - 出版者：Springer New York
- ISSN：1557-1947
文摘
We have investigated the magnetic stability and electronic properties of the compound Cr2GeC 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), Cr2GeC 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 Cr2GeC 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.