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Register a new userEffect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler Alloy: GGA and GGA+U approach
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The generalized gradient approximation (GGA) scheme in the first-principles calculations are used to study the effect of L21 and XA ordering on the phase stability, half-metallicity and magnetism of Co2FeAl (CFA) Heusler alloy. Various possible hypothetical structures: L21-I, L21-II, XA-I, and XA-II were prepared under the conventional L21 and inverse XA phases by altering the atomic occupancies at their Wyckoff sites. It is found that the XA-II phase of CFA is the most stable phase energetically among all the structures. The electronic structure calculations without U show the presence of half-metallic (HM) ground state only in L21-1 structure and the other structures are found to be metallic. However, the electronic structures of CFA are significantly modified in the presence of U, although the total magnetic moments per cell remained the same and consistent with the Slater-Pauling (SP) rule. The metallic ground states of CFA in L21-II and XA-II structures are converted into the half-metallic ground states in presence of U but remained the same (metallic) in XA-I structure. The results indicate that the electronic structures are not only dependent on the L21 and XA ordering of the atoms but also depend on the choice of U values. So experiments may only verify the superiority of GGA+U to GGA.
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The physical properties of Fe2CoAl (FCA) Heusler alloy are systematically investigated using the first-principles calculations within generalized gradient approximation (GGA) and GGA+U. The influence of atomic ordering with respect to the Wyckoff sites on the phase stability, magnetism and half metallicity in both the conventional L21 and XA phases of FCA is focused in this study. Various possible hypothetical structures viz., L21, XA-I, and XA-II are prepared by altering atomic occupancies at their Wyckoff sites. At first, we have determined the stable phase of FCA considering various non-magnetic (or paramagnetic), ferromagnetic (FM) and antiferromagnetic (AFM) configurations. Out of these, the ferromagnetic (FM) XA-I structure is found to be energetically most stable. The total magnetic moments per cell are not in agreement with the Slater-Pauling (SP) rule in any phases; therefore, the half-metallicity is not observed in any configurations. However, FM ordered XA-I type FCA shows 78% spin polarization at EF. Interestingly, the results of XA-I type FCA are closely matched with the experimental results.
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic ground state of the Co2FeAl is energetically observed with an optimized lattice constant of 5.70 {AA}. Thereafter, the system was subjected under uniform and non-uniform strains to see their effects on spin polarization (P) and half-metallicity. The effect of spin orbit coupling is considered in the present study. Half-metallicity (and 100 % P) is only retained under uniform strains started from 0 to +4%, and dropped rapidly from 90% to 16% for the negative strains started from -1% to -6%. We find that the present system is much sensitive under tetragonal distortions as half-metallicity (and 100% P) is preserved only for the cubic case. The main reason for the loss of half-metallicity is due to the shift of the bands with respect to the Fermi level. We also discuss the influence of these results on spintronics devices.
A giant magnetocaloric effect across the ferromagnetic (FM) to paramagnetic (PM) phase transition was observed in chemically synthesized Co2FeAl Heusler alloy nanoparticles with a mean diameter of 16 nm. In our previous report, we have observed a significant enhancement in its saturation magnetization (Ms) and Curie temperature (Tc) as compared with the bulk counterpart. Motivated from those results, here, we aim to explore its magnetocaloric properties near the Tc. The magnetic entropy change shows a positive anomaly at 1252 K. Magnetic entropy change increases linearly with the magnetic field, and a large value of ~15 J/Kg-K is detected under a moderate field of 14 kOe. It leads to a net relative cooling power of 89 J/Kg for the magnetic field change of 14 kOe. To confirm the nature of magnetic phase transition, a detailed study of its magnetization is performed. The Arrott plot and nature of the universal curve conclude that FM to PM phase transition in the present system is of second-order.
Co2FeAl (CFA) nanoparticles (NPs) of different sizes were synthesized by chemical route. The effect of the size of NPs upon the structure and magnetization compared to its bulk counterpart was investigated. The structure and composition were determined from X-ray diffraction (XRD) and electron microscopy. XRD analysis shows that the samples are having single (A2-type) disordered phase. Magnetization measurements suggest that the samples are soft ferromagnetic in nature with very low coercivity. Enhanced magnetic properties like saturation magnetization, coercive force, retentivity, and Curie-temperature are observed with a decrease in particle size. The effect of particle size on hysteresis losses is also discussed. The smallest particles of size 16 nm exhibited the highest saturation magnetization and transition temperature of 180.73 emu/g and 1261 K, respectively. The origin of enhancement in the magnetization of Co2FeAl nano-alloy is attributed to the strong Co-Co exchange interaction due to disorder present in the systems.
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized gradient approximation (GGA)+$U$ formalism have been used to account for the strong on-site Coulomb repulsion among the localized Pu $5f$ electrons. We discuss how the properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ are affected by the choice of $U$ as well as the choice of exchange-correlation potential. Also, oxidation reaction of Pu$_{2}$O$_{3}$, leading to formation of PuO$_{2}$, and its dependence on $U$ and exchange-correlation potential have been studied. Our results show that by choosing an appropriate $U$ it is promising to correctly and consistently describe structural, electronic, and thermodynamic properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$, which enables it possible the modeling of redox process involving Pu-based materials.
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