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Fe doped Sr 2 RuMnO 6 (SRMO) double perovskites (Sr 2 RuMn 1-x Fe x O 6 , x = 0, 0.1, 0.2 and 0.3) were prepared by solid-state route. Both x-ray diffraction and Raman spectroscopy were performed to investigate the crystal structure of the synthesized double perovskites. Rietveld refinement of the x-ray diffraction patterns confirmed a phase transition from tetragonal to cubic space group as a function of doping concentration of iron. Raman spectroscopy at room temperature and group theory analysis revealed the phonon modes associated with the space group of the samples. The temperature dependent Raman spectroscopy showed an anharmonic behaviour of the phonon modes of the Fe doped SRMO samples. The temperature evolution of the phononic modes in the range of 300 K–620 K is predominantly influenced by the lattice degrees of freedom. The presence of several oxidation states Mn (2+, 3+ and 4+) and Fe (3+ and 4+) was confirmed by an X-ray photoemission spectroscopy analysis of the highest doped sample (x = 0.3). The magnetic properties measurements showed that the samples were completely paramagnetic at room temperature. The samples exhibit antiferromagnetism at very low temperatures and we conclude that they exhibit ferrimagnetic ground state in the mid temperature region. [ABSTRACT FROM AUTHOR]

A Z1-type Fe 3 Pd alloy with negative enthalpy of formation at ambient pressure has been discovered recently, however, its physical properties under high pressures remain unclear. In this work, the effect of pressure on the magnetic, electronic, lattice dynamic, mechanical and thermal properties of the Z1-Fe 3 Pd are investigated thoroughly by the first-principles methods. Under high pressures, the Z1-Fe 3 Pd are energetically favorable compared to other types Fe 3 Pd structures. A pressure-induced magnetic phase transition from ferromagnetic (FM) to ferrimagnetic (FIM) state are found, and the FM and FIM states are dynamically and mechanically stable under high pressures. The electronic density of states for both the FM and FIM states are analyzed to understand their magnetism. These two magnetic configurations are ductile, but their elastic properties and anisotropy are quite different. Additionally, the FM and FIM states have high uniaxial magnetocrystalline anisotropy, the FM state is a semi-hard magnet, and the FIM state undergoes a transition from hard magnet to semi-hard magnet with pressure. Finally, the volume and linear thermal expansion coefficients under high pressure are calculated, and the anisotropy of thermal expansion is also discussed in detail. • A stable Fe 3 Pd structure under high pressure is discovered for the first time. • The pressure-induced magnetic phase transition from ferromagnetic to ferrimagnetic state is determined. • The structural stability is verified by formation enthalpy, phonon and elastic. • Elasticity, thermal expansion and their anisotropies are investigated. • Ferrimagnetic state transforms from a hard magnet to a semi-hard magnet under high pressure. [ABSTRACT FROM AUTHOR]

This work utilizes a multi-scale computational approach combining first-principles density functional theory (DFT) and Monte Carlo statistical simulations to provide fundamental insights into the impacts of vanadium (V) doping on the structural, electronic, magnetic, and thermodynamic properties of wurtzite zinc sulfide (ZnS). 2 × 2 × 2 ZnS supercells with controlled V doping concentrations from 12.5%–25% substituting zinc sites were constructed. The introduction of V dopants induces systematic expansions in lattice parameters and cell volume, attributed to the larger ionic radius of V 2 + than Zn 2 + , while the average compressibility shows minimal variation. However, V incorporation is found to soften ZnS by over 15% at higher dopant contents, increasing compliance and anisotropy. Stable ferromagnetic spin couplings emerge, mediated by host carriers without precipitating V secondary phases. The band structure develops half-metallic electronic properties with the lifting of spin degeneracy and preferential spin-up band metallicity induced by V-3d and S-3p hybridization effects. This results in 100% spin polarization at the Fermi level. Monte Carlo simulations based on a tight-binding Hamiltonian constructed from maximally localized Wannier functions to accurately calculate the exchange interactions between V spins successfully reproduce the magnetic phase transition behavior. The results confirm high Curie temperatures exceeding 300 K at 25% V, attributable to the significant strengthening of short-range ferromagnetic couplings over antiferromagnetic interactions. The integrated computational approach provides fundamental insights into the microscopic origin of carrier-mediated ferromagnetism in V-doped wurtzite ZnS dilute magnetic semiconductors. The systematic first-principles calculations and statistical mechanics modeling establish clear structure–property relationships linking V doping configurations and concentrations to tuned mechanical response, enhanced stability, electronic structure modifications, spin polarization, and magnetic ordering temperatures in ZnS. The results present design pathways and predictive capabilities to guide experimental efforts toward emerging high-performance magnetic materials for spintronic technologies. [Display omitted] [ABSTRACT FROM AUTHOR]

Samples with inversion parameter values (δ) ranging from 0.27 to 0.14 while maintaining the crystallite size value have been successfully fabricated from commercially available powders by mechanical grinding and thermal annealing treatments at temperatures ranging between 400 and 600 °C. Detailed characterization studies of these samples using X-ray, neutron diffraction and magnetic measurements have confirmed for the first time the simultaneous coexistence at 2 K of short range antiferromagnetic and ferrimagnetic ordering for a wide range of the inversion parameter. The magnetic phase diagram obtained is different from the one previously reported, which shows at 2 K the coexistence of long range antiferromagnetic order and short range order for values of inversion parameters less than 0.1 and the presence of a ferrimagnetic order only for values of δ > 0.2. At room temperature, the Rietveld analysis of NPD patterns and the magnetization curves showed a paramagnetic behavior in the samples with δ ≤ 0.1. For the samples with higher cationic inversion, typical hysteresis curves of ferrimagnetic materials were observed and the saturation magnetization values obtained agree quite well with the net magnetic moment obtained from the Rietveld refinement of the neutron diffraction patterns. [ABSTRACT FROM AUTHOR]

The contradictory relationship between magnetism and ductility restricts further applications of FeCoV alloys in high-performance electrical machines. The role of the BCC-B2 transition, accompanied by vanadium (V) site occupancies, in magnetic moments and ductility has been explored using first-principles calculations. The variations in magnetism and ductility of FeCoV alloys are attributed to the coupling of the BCC-B2 transition and V occupancies. When V replaces Fe atoms in the equiatomic B2-FeCo alloy, the superior magnetism observed in B2-Fe 50- c Co 50 V c alloys is a consequence of the enhanced local magnetic moment of Fe and the ferrimagnetic-ferromagnetic transition in the magnetic state. Moreover, due to the preferential V occupancy in the B2 phase, the B2-Fe 46 Co 50 V 4 alloy exhibits comparable ductility to the BCC-Fe 50 Co 46 V 4 alloy. The results indicate that the increased brittleness in the B2 phase arises from the raised Peierls stress and the enhanced covalent component in interatomic bonding, which is caused by the strong hybridization between Fe and Co atoms. Pearson correlation analysis illustrates that valence electron concentration (VEC) and V content are significant factors in the contradictory relationship between magnetization and ductility. The theoretical results demonstrate that tuning the V content and atomic occupancies is helpful to achieve a trade-off between magnetization and ductility in B2-FeCoV alloys. • The coupling effect of the BCC-B2 transition and V occupations on magnetic moment and ductility. • The underlying origins of magnetism-ductility contradictory relationship. • A trade-off between magnetic moment and ductility can be obtained in B2-Fe 46 Co 50 V 4 alloy. • the magnetization can be improved by adjusting VEC and V content. [ABSTRACT FROM AUTHOR]

Exploring valley-contrasting physics in scarce intrinsic high-temperature ferromagnetic semiconductors with feasible synthesis route is of great significance for ever-evolving moden information technology. By first-principles calculations, the TiInTe 3 monolayer is predicted to demonstrate excellent structural stability and easy-plane semiconducting ferromagnetism arising from indirect superexchange mechanism. Monte Carlo simulations based on the Heisenberg model reveal a magnetic phase transition at 583 K well above room temperature. Due to the inversion and time-reversal asymmetries, tunable valley polarization in the conduction band up to 110 meV can be achieved by varying the magnetization orientation, which is further validated by a first-order perturbation theory. More excitingly, electron doping for realizing the anomalous valley Hall effect gives rise to an out-of-plane preference for magnetization in the TiInTe 3 monolayer and thus generates spontaneous and larger valley polarizations. After doping, the ferromagnetism above room temperature remains robust in the experimentally attainable electron density regime. Our findings highlight that the TiInTe 3 monolayer is a promising ferrovalley material for developing high-performance spintronic and valleytronic nanodevices. [Display omitted] [ABSTRACT FROM AUTHOR]

We prepared pure-phase Ni x Mn 1-x Co 2 O 4 (x = 0, 0.25, 0.5, 0.75 and 1) nanoparticles using a low-temperature solid-state reaction method. Magnetization measurement results showed that with Ni doping, the Curie temperature and coercivity of Ni x Mn 1-x Co 2 O 4 increased. Multiple magnetic phases that transition from paramagnetic to ferrimagnetic to ferrimagnetic and antiferromagnetic were observed to coexist in the Ni 0.5 Mn 0.5 Co 2 O 4 sample. At low temperatures, the ferromagnetic and antiferromagnetic phases coexist in Ni x Mn 1-x Co 2 O 4 (x = 0 and 0.25), and as the concentration of Ni increases, Ni x Mn 1-x Co 2 O 4 (x = 0.75 and 1) show a spin glass state. The structure of Ni x Mn 1-x Co 2 O 4 (x < 0.5) is mainly affected by cation defects, and by cation substitution when x is greater than 0.5. The results of first-principles calculations show that covalent bonds exist in Ni x Mn 1-x Co 2 O 4 and that the strength of the Ni-O bond is greater than that of the Mn-O bond. [ABSTRACT FROM AUTHOR]

Here, we report structural and magnetic phase transitions in NiCr 1.9 Fe 0.1 O 4 nanoparticles of size ∼60 nm synthesized through cost-effective co-precipitation route. X-ray diffraction pattern shows a stable cubic phase at RT in contrast to tetragonal phase in bulk NiCr 2 O 4. Decreasing the temperature, a complete tetragonal symmetry is observed at 50 K, while a coexistence of cubic and tetragonal phases in the intermediate temperature range. Interestingly, no tetragonal to orthorhombic phase transformation has been observed down to 12 K as observed in NiCr 2 O 4 at 70 K. The local structure examined from temperature dependent EXAFS demonstrates that although no change in distribution of cations among tetrahedral (A) and octahedral (B) sites down to 10 K has been observed, Fe3+ ions occupy A site replacing equivalent amount of Ni2+ towards B site which is contradicting to the bulk NiCr 2 O 4 where Ni2+ occupies only A site. Magnetic studies demonstrate a two-fold increase in para to long-range ferrimagnetic transition, T C , due to increase in A-B exchange interaction and no change in spiral ordering temperature, T S indicates strong B-B interaction. In addition, these nanoparticles exhibit unusually high spontaneous exchange bias of ∼1.265 kOe at 60 K. We discuss the temperature dependent exchange bias on the basis of competition between uncompensated B site moments and ferromagnetically ordered spins at A site. The tunable exchange bias without field highlight the potential applications of these materials in spintronics devices. [ABSTRACT FROM AUTHOR]

The magnetic structure of La 1- x Tb x Mn 2 Si 2 compounds with 0 ≤ x ≤ 1 has been studied by powder neutron diffraction and magnetization measurements on single-crystal samples. We demonstrate that at 4.2 K, with increasing the Tb concentration, a canted ferromagnetic structure of LaMn 2 Si 2 changes at x > 0.2 to a canted antiferromagnetic structure. The antiferromagnetic in-plane component of Mn moment decreases with increasing concentration x and vanishes at x > 0.5. TbMn 2 Si 2 is characterized by a collinear in-plane Mn ordering and ferrimagnetic structure, in which the Mn sublattice possesses the ferromagnetic interlayer alignment along the easy c -axis. Neutron diffraction study does not reveal a long-range magnetic order of Tb moments for the compounds with x ≤ 0.4. Our results show that for concentrations 0.2 < x ≤ 0.4, a competition of the interlayer Tb-Mn, Mn-Mn exchange interactions and strong uniaxial magnetic anisotropy leads to formation of a frustrated magnetic state of Tb ions, which prevents magnetic ordering in the Tb sublattice. [ABSTRACT FROM AUTHOR]

• The mechanical alloying reduced the sintering temperature to stabilize orthorhombic phase. • The site occupancy of Fe and Ga ions controlled ferrimagnetism, soft and hard magnetic phases. • The low temperature magnetic peak appeared due to magnetic frustration and anisotropy. • The extra moment with reference to spin value suggested contribution for orbital moment. • The ferrimagnetism and spin-phonon coupling indicated multiferroelectric nature in the system. A combined technique of mechanical alloying and heat treatment has been used to prepare the polycrystalline samples of Fe 2−x Ga x O 3 (x = 0.6–1.2) system in orthorhombic phase. It has been possible to reduce the sintering temperature by ~350 °C for stabilizing the orthorhombic phase in comparison to the temperature reported in literature. The Rietveld refinement of X-ray diffraction patterns indicated the distribution of Ga and Fe atoms in the Ga1, Ga2, Fe1 and Fe2 sites of the lattice structure. A linear variation of the lattice parameters with Ga/Fe content showed application of Vegard's law. The temperature-dependent magnetization measurements confirmed ferrimagnetic order of Fe spin moments. The ferrimagnetic transition temperature (T C) has decreased from 320 K to 100 K with the increase of Ga content in the range of x = 0.6–1.2. Temperature-dependent Raman spectroscopy data ruled out any structural phase transition at T C , but an anomalous behaviour of the position and width of the peaks of Raman active phonon modes near to T C confirmed a strong spin–phonon coupling in the material. The spin–phonon coupling strength (η) for the A9 mode has been found around 1.64 cm−1 for x = 1 and 3.34 cm−1 for x = 0.8, and η for the A21 mode has been found around 2.12 cm−1 for x = 1 and 3.28 cm−1 for x = 0.8. The spin-phonon coupling strength has been diluted in the samples with higher content of Ga. The experimental results indicated that the variation of Ga/Fe content and its distribution in lattice sites determine the ferrimagnetic properties, magnetic anisotropy and spin-phonon coupling in Fe 2−x Ga x O 3 system. The results are expected to be useful for understanding the spin-phonon coupling in multiferroic-magnetoelectric materials with magnetic and electric transitions near to room temperature. [ABSTRACT FROM AUTHOR]

• Synthetic and biogenic ferrihydrite nanoparticles are synthesized. • Analysis of the Mössbauer spectra and magnetometry revealed the interparticle magnetic interactions in synthetic ferrihydrite. • Collective processes of freezing the magnetic moments of particles take place in synthetic ferrihydrite. Samples of synthetic ferrihydrite with an average nanoparticle size of 2.7 nm have been examined by magnetometry and Mössbauer spectroscopy. Ferrihydrite is characterized by the antiferromagnetic interactions between the magnetic moments of iron atoms. In ferrihydrite nanoparticles, as in any other antiferromagnetic ones, structural defects induce the formation of an uncompensated magnetic moment, which determines the magnetic properties typical of single-domain ferro- and ferrimagnetic particles. The manifestation of the magnetic interactions between ferrihydrite nanoparticles in the magnetic properties of the material and in the temperature evolution of Mössbauer spectra has been in focus. The results obtained on synthetic ferrihydrite have been compared with the data for the biogenic ferrihydrite sample with a similar average size of particles surrounded by a polysaccharide shell, which weakens and screens the interparticle magnetic interactions. A clear manifestation of the effect of the interparticle magnetic interactions on the transition to the blocked state is the presence of a significant contribution of the relaxation component in the Mössbauer spectra at temperatures of the transition from the superparamagnetic to blocked state. The temperature dependence of the particle relaxation time obtained from the Mössbauer spectra points out the collective effect of freezing of the magnetic moments of particles due to the magnetic interactions between them. [ABSTRACT FROM AUTHOR]

Among the double perovskite oxides, Sr 2 CrReO 6 has been attractive a lot of attention due its half-metallic ferrimagnetic nature and the highest magnetic transition temperature of 635 K. Here, we systematically investigated the influence of uniaxial strain along [100]-direction on the electronic and magnetic properties of double perovskite oxide Sr 2 CrReO 6 using first-principle calculations. Our results show that a critical tensile strain of + 2% leads the system to the ferromagnetic metallic state from half-metallic ferrimagnetic with a spin-polarization of 64%. Because, tensile strain decreases the anti-ferromagnetic coupling between Cr and Re ions, which results in ferromagnetic ordering. The admixture of Cr/Re d x 2 − y 2 , d x z , and d y z orbitals are mainly responsible for metallicity. Along with this, the total magnetic moment gets enhanced and almost close to an integral value of 5 μ B for higher tensile strains. On the other hand, compressive strains exhibit no substantial impact on the physical properties of Sr 2 CrReO 6. Moreover, it is also found that spin-polarization optimized with a further increase of tensile strains. Close to half-metallic ferromagnetic state due to tensile strain, this material shows a wide range of scientific and technological applications in spintronics. • Antiferromagnetic superexchange coupling leads the system to ferrimagnetic ground state. • A magnetic phase transition from half-metal ferrimagnetic to ferromagnetic metal occurs for +2% uniaxial strain. • Spin-polarization enhanced for tensile strains. [ABSTRACT FROM AUTHOR]

Effects of Manganese (Mn) substitution on the magnetic and dielectric properties of spinel phase Co 1−x Mn x Cr 2 O 4 (0.0 ≤ x ≤ 1) nanoparticles (NPs) have been studied. X-ray diffraction and Fourier transform infrared spectroscopy analysis showed the normal spinel structure for all the samples. Average crystallite size showed increasing trend with Mn doping and lies in the range 32–47 nm. The undoped CoCr 2 O 4 NPs displayed a typical phase transition from paramagnetic (PM) to ferrimagnetic (FiM) state at T C = 100 K along with conical spiral magnetic state at T S = 27 K and lock-in transition state at T L = 13 K. The T C , T S and T L values were shifted towards lower temperatures with increasing Mn content and finally an antiferromagnetism (AFM) is obtained for MnCr 2 O 4 NPs at T N = 20 K. A magnetic phase diagram was developed which showed the presence of different phases in these nanoparticles and attributed it to change in magnetic interactions with increasing Mn content. Saturation magnetization (M S) showed an increasing trend with Mn content due to the large magnetic moment of Mn ions. Nanoparticles showed an overall increasing trend of the dielectric constant with Mn concentration which is due to possible hopping of Mn2+ to Mn3+ and as well as increasing average crystallite size with Mn doping. In summary, increase in Mn doping revealed reduction in T C , T S , and T L values, an increasing M S trend, an AFM phase introduction and improved dielectric properties for Co 1−x Mn x Cr 2 O 4 NPs. Image 1 • Magnetic transitions shifted towards lower temperature regime with Mn content. • Non-collinear spin contribution produced AFM transition in pure MnCr 2 O 4 NPs. • Smaller magneto-crystalline anisotropy decreased the H C of pure MnCr 2 O 4 NPs. • Possible oxidation in Mn and crystallite size increased the dielectric constant. [ABSTRACT FROM AUTHOR]