Investigation on structural, electronic and magnetic properties of Co2FeGe Heusler alloy: Experiment and theory
•In the domain of Heusler alloy, the highest experimental saturation magnetization (Ms = 6.1 µB/f.u.), Curie temperature (Tc = 1073 K) and spin wave stiffness constant (D = 10.4 nm2-meV) is reported for bulk Co2FeGe Heusler alloy. Tc and D is experimentally measured first time for the bulk Co2FeGe H...
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Veröffentlicht in: | Journal of magnetism and magnetic materials 2022-06, Vol.552, p.169148, Article 169148 |
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Sprache: | eng |
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Zusammenfassung: | •In the domain of Heusler alloy, the highest experimental saturation magnetization (Ms = 6.1 µB/f.u.), Curie temperature (Tc = 1073 K) and spin wave stiffness constant (D = 10.4 nm2-meV) is reported for bulk Co2FeGe Heusler alloy. Tc and D is experimentally measured first time for the bulk Co2FeGe Heusler alloy, to the best of our knowledge.•Ferromagnetic ground state is confirmed after computationally studying the alloy at different magnetic phases. The results further accurately explain the experimental Curie temperature of the alloy.•Effect of lattice strain, atomic site disorder and variation of electron–electron correlation on the electronic and magnetic properties is first time computationally explored for the reported alloy, to justify the experimental results.•Vibrational property of the alloy is studied with GGA and GGA + U method and the dynamical stability of the alloy is confirmed from the phonon dispersion curve. Effect of electron–electron correlation on the phonon density of states is also explored.
Experimental and computational studies are performed on Co2FeGe Heusler alloy. Significantly large saturation magnetization (Ms), Curie temperature (Tc) and spin wave stiffness constant (D) of 6.1 µB/f.u., 1073 K and 10.4 nm2-meV respectively were observed experimentally. The experimental values of Tc and D are reported first time and are among the highest reported values of the same in Heusler alloy domain. The Co2FeGe Heusler alloy strictly follows Slater-Pauling (SP) rule, however, the minor experimental deviation from its SP value is justified by doing full-potential density functional calculations, which gives more accurate result when electron–electron correlation parameter (U) is taken into account with conventional generalized gradient approximation (GGA) scheme. Effect of lattice strain and U on the total and atom-specific magnetic moments and spin-polarization is studied in detail from which we conclude that they have a key role in the deviation of the experimental results from the expected theoretical values. Dynamical stability of the alloy is studied from the phonon dispersion curve and the effect of U is found to be distinct on the phonon density of states. Role of different types of atomic site disorders on the saturation magnetization is also explored computationally and related to the experimental results. The computational results provide in-depth and detailed study followed by experimental validations. |
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ISSN: | 0304-8853 1873-4766 |
DOI: | 10.1016/j.jmmm.2022.169148 |