Electronic and Magnetic Properties of Cr2GeC with GGA + U Approximation
| Autor: | Mohammed Ameri, O. Arbouche, A. Bennadji, Yarub Al-Douri, M. Benouis, Djillali Bensaid, Y. Azzaz |
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| Rok vydání: | 2016 |
| Předmět: |
Physics
Magnetic moment Condensed matter physics 02 engineering and technology Electron 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials Momentum Ferromagnetism Phase (matter) 0103 physical sciences Density of states Antiferromagnetism 010306 general physics 0210 nano-technology Spin (physics) |
| Zdroj: | Journal of Superconductivity and Novel Magnetism. 29:1267-1272 |
| ISSN: | 1557-1947 1557-1939 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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