Magnetocrystalline Anisotropy Research Articles

Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions

Magnetocrystalline anisotropy, a crucial factor in magnetic properties and applications like magnetoresistive random-access memory, often requires extensive k-point mesh in first-principles calculations. In this study, we develop a Wannier orbital tight-binding model incorporating crystal and spin symmetries and utilize time-reversal symmetry to divide magnetization components. This model enables efficient computation of magnetocrystalline anisotropy. Applying this method to L10 FePt and FeNi, we calculate the dependence of the anisotropic energy on k-point mesh size, chemical potential, spin-orbit interaction, and magnetization direction. The results validate the practicality of the models to the energy order of 100[μeV/f.u.] for these systems.

Effect of Annealing Temperature on Microstructure and Magnetocaloric Properties of Gd-Based Metallic Microfibers

In this paper, vacuum annealing has been adopted to introduce atomic cluster micro-regions inside Gd-based metallic microfibers to further explore the effect of the structural changes on the magnetocaloric properties and the mechanism which is systematically expressed. The experimental results indicate that the as-prepared Gd-based metallic microfibers have favorable amorphous formation ability and thermal stability. After annealing @ 380 °C, the maximum magnetic entropy change −ΔSmmax, refrigerating capacity (RC), and relative cooling power (RCP) values of the Gd-based metallic microfibers are 7.20 J/kg·K, 459.4 J/kg, and 588.7 J/kg, respectively. Combined with the transmission electron microscopy analysis results, the internal organizational order of the annealed microfibers is significantly altered, and the atomic clusters formed in localized regions, which reduce the magnetocrystalline anisotropy of the microfibers. While under the uni-action of an external magnetic field, the magnetic moment rotation state and magnetic domain structure distribution of the micro-region atoms will be changed obviously, thereby changing the general magnetic properties and magnetocaloric properties of the metallic microfibers. The above research results can promote the engineering application of Gd-based metallic microfibers in the field of magnetic refrigeration.

Energy and Structure of the Terbium Domain Wall

The domain wall energy is calculated by the balance between exchange, magnetocrystalline anisotropy and magnetoelastic energy contributions. The described method is theoretical and is based on experimental measurements of neutron inelastic scattering. The domain wall energy is determined by both finding the minimum of energy and deriving the energy and setting it to zero. The determination was undertaken for the discrete case, and this means that the calculation was performed for each plane or atomic layer. This is in contrast with the Bloch wall, which assumes continuum mean. The energy of the Lilley domain wall was discussed. Most of the energy of the Bloch wall was comprised inside the Lilley distance (above 99.9% of the energy). Antiferromagnetic interactions strongly decreased the domain wall energy. The negative terms due to antiferromagnetism must be considered in the Hamiltonian describing the exchange energy terms. The domain wall energy and width of terbium were reassessed. The values varied between 83.7 and 95.2 Kelvin (10.3 to 11.2 ergs/cm2). The domain width was estimated to be 57 Angstroms. It was found that a significant part of the total domain wall energy was concentrated on the planes at the center of the domain wall.

Exploring the structural, magnetic, and dielectric properties of Fe and Y substituted NiCr2O4

This paper presents the successful single phase synthesis of NiCr2O4 and NiFe0.50Cr1.50-xYxO4 (x = 0 – 0.08) compounds followed by an investigation into their structural, magnetic and dielectric properties. The structural analysis confirms tetragonal structure for NiCr2O4 while a partially inverse cubic spinel structure for Fe and Y substituted samples (x = 0 – 0.08). Fe substitution (x = 0) induces a shift in room temperature hysteresis loop behaviour from paramagnetic to ferrimagnetic, suggesting enhanced superexchange interactions and a significant rise in magnetic transition temperature beyond room temperature. However, it is found that further inclusion of Y (x = 0.04 – 0.08) leads to a slight weakening of superexchange interactions. The saturation magnetization increases with Y substitution, while coercivity and magnetocrystalline anisotropy follows a decreasing trend. The complex impedance studies unveil a relaxation phenomenon and the dielectric constant is found to increase with the substitution of Fe and Y. Analysis of temperature dependent ac conductivity data and the frequency exponent profile suggests small polaron hopping as the predominant transport mechanism up to 380 K in NiCr2O4 and x = 0 samples, shifting to large polaron hopping beyond this temperature. In samples with x =0.04 and 0.06 the transport mechanism is found to follow the small polaron tunneling model. However, in the x = 0.08 sample, large polaron tunneling becomes predominant beyond 365 K.

Sign reversal and symmetry change of anisotropic magnetoresistance in antiferromagnetic LSMO films

The study of anisotropic magnetoresistance (AMR) holds dual significance in both theoretical and applied contexts. The underlying mechanisms of AMR remain unclear, and the phenomenon of AMR sign reversal (positive and negative transitions in values) has garnered multiple interpretations, demanding experimental verification. In this work, the effect of epitaxial strain on magnetic and transport properties of perovskite manganese oxide La0.35Sr0.65MnO3 films is investigated. The AMR demonstrates sign reversal and symmetry change behaviors. The symmetry changes of AMR stem from the competition between Zeeman energy, exchange interaction energy, and magnetocrystalline anisotropy energy. The sign reversal of AMR is attributed to the change in the density of states of spin up and spin down of conduction electrons during the magnetic phase transition induced by epitaxial strain. Our work offers experimental evidence and a reasonable explanation for the origin of the sign reversal of AMR.

Magnetic resonance behavior modulation of Ba3Co1.6−xZnxCu0.4Fe24O41 hexaferrites for microwave absorption and surface wave suppression

The intrinsic high magnetocrystalline anisotropy equivalent field can help the hexaferrites break through Snoek's limit and increase the resonance frequency. This is advantageous for microwave absorption applications in the mid to low-frequency range of gigahertz. In this study, we prepared Z-type Ba3Co1.6−xZnxCu0.4Fe24O41 hexaferrites using the sol-gel auto-combustion method. By changing the ratio of Co and Zn ions, the magnetocrystalline anisotropy of ferrite is further manipulated, resulting in significant changes in their magnetic resonance frequency and intensity. Ba3Zn1.6Cu0.4Fe24O41 with high-frequency resonance achieved the lowest reflectivity of −72.18 dB at 15.56 GHz, while Ba3Co1.5Zn0.1Cu0.4Fe24O41 with stronger loss obtained the widest bandwidth of 4.93 GHz (6.14–11.07). Additionally, we investigated surface wave suppression properties previously overlooked. Ba3Co1.5Zn0.1Cu0.4Fe24O41 can achieve a larger attenuation at low frequency under low thickness, which has an excellent effect on reducing backscattering. This work provides a useful reference for the preparation and application of high-performance magnetic-loss materials.

Molecular Orientation-Dependent Photonic Polarization Engineering in Organic Single-Crystal-Filled Microcavities.

Designing the polarization degree of freedom of light is crucial in many fields and has widespread application in, for example, all-optical circuits. In this work, we find that in an organic microcavity filled with anisotropic single crystals the cavity modes can be modulated to be elliptically polarized, i.e., partially circularly polarized and partially linearly polarized. The circular polarization component originates from the Rashba-Dresselhaus spin splitting, while the linear polarization component is due to the dislocation of linearly polarized modes. The dislocation of the linear polarizations is ascribed to the orientation of individual molecules and the molecular packing arrangement; hence, the linear polarizations can be controlled by properly structuring the molecular distributions. Our results pave the way for enriching and engineering the polarization properties of individual optical cavity modes in organic microstructures, which may favor the development of polarized lasers with various polarizations.

Experimental and computational Insights Into the magnetic anisotropy and magnetic behaviour of layered room-temperature ferromagnet Cr1.38Te2

We investigate the structural, magnetocrystalline anisotropy, critical behaviour, and magnetocaloric effect in the layered room-temperature monoclinic ferromagnet Cr1.38Te2. The critical behavior is studied by employing various techniques such as the modified Arrott plot (MAP), the Kouvel-Fisher method (KF), and the critical isothermal analysis (CI) around the Curie temperature (T C ) of 316 K. The derived critical exponents are self-consistent and obey the rescaling analysis. The Monte-Carlo simulations reproduce the experimentally obtained critical exponents. However, the derived critical exponents do not suggest any single universality class of the magnetic interactions. On the other hand, the renormalization group (RG) theory suggests 3D-Ising type long-range exchange interactions [J(r)], decaying with distance (r) as J(r) = r −(d+σ) = r −4.73. Further, magnetocrystalline anisotropy energy density (K u ) is found to be temperature dependent. The ground state magnetic easy-axis (b-axis) is identified by analyzing the magnetocrystalline anisotropy energy (MAE) using the density functional theory calculations. Maximum entropy change - ΔSmmax ≈2.51 J/kg-K is found near the T C .

Large magnetocaloric refrigeration performance near room temperature in monolayer transition metal dihalides

Magnetocaloric effect (MCE) exhibits highly efficient and ecological cooling abilities for solid-state refrigeration in contrast to traditional vapor-compression refrigeration. Successive emerging two-dimensional (2D) magnetic materials provide a fertile platform for exploring low-dimensional MCE systems. Here, we focus on a series of 2D transition metal dihalides MX2 (M = Fe, Ru, Os; X = Cl, Br) to explore the maximum isothermal magnetic entropy change (−ΔSmagmax) and adiabatic temperature change (ΔTadmax) under external magnetic field. It is found that FeCl2, FeBr2, and RuCl2 have intrinsically sizable −ΔSmagmax, ΔTadmax, and high thermal conductivity near room temperature, demonstrating superior comprehensive refrigeration performance in comparison with other 2D magnets. It is revealed that strong nearest-neighbor ferromagnetic exchange interaction plays a decisive role in −ΔSmagmax, and the high lattice thermal conductivities of FeCl2 and RuCl2 are attributed to the longer phonon lifetime and larger group velocity of low-frequency acoustic branch. Moreover, moderate strain and carriers doping are able to effectively regulate Curie temperature and magnetocrystalline anisotropy energy and correspondingly enhance −ΔSmagmax. The present work provides important insights for the exploration of 2D magnets for magnetocaloric refrigeration near room temperature.

Design of quaternary FeSiCoNi soft magnetic alloys towards large-power and high-frequency applications

The growing trend of large power and high frequency in electromagnetic conversion applications urges advancements in the saturation magnetization (Ms), effective permeability (μe) and core loss (Pcv) of soft magnetic composites (SMCs). Such performance depends largely on the Ms and coercivity (Hc) of the magnetic alloys as the main component of the SMCs. It is however, difficult to simultaneously achieve large Ms and low Hc via binary and ternary alloy systems. Here, quaternary Fe81-xSi15Co4Nix (x = 0, 3, 6 at%) soft magnetic alloys have been designed with the effect of Ni addition on the microstructure and magnetic properties of the alloy revealed. On one hand, rational incorporation of Co and Ni maintains the relatively large Ms. On the other hand, the Ni enters into the A2 lattice and promotes its transition into DO3 ordered phase as confirmed by both experimental characterization and first-principles calculations. Such microstructural evolution gives rise to initially decreased magnetocrystalline anisotropy (K1) followed by increasing due to the competitive reduction effect of Ni addition and increment effect of DO3 formation. The magnetostriction constants (λs) increases monotonously from negative to positive values with raised Ni content. This is accompanied with the decrease in 90° domain walls and increase in 180° domain walls as revealed by Lorentz microscopy. Combined lowest K1 and λs as well as optimized domain structure result in the lowest Hc for the Fe78Si15Co4Ni3 alloy. The corresponding SMCs exhibit excellent performance with the μe of 160.6 and the Pcv of 288.4 mW/cm3 (50 mT, 100 kHz) combined with high Ms of 177.3 emu/g, superior to other FeSi-based SMCs.

Influence of magnetic anisotropy on the vortex stability in circular Permalloy nanodots using energy analysis

We thoroughly investigated the stability of vortex magnetization in Permalloy (Py) circular nanodots with and without magnetocrystalline anisotropy using micromagnetic simulations. This study explores a wide-ranging understanding of influence of anisotropy on hysteresis loops, and spin-configurations, and provides a detailed analysis of the energy profile. The ground state vortex configuration considered of size 64 × 20-nm2 Py-nanodot at zero out-of-plane anisotropy had been modulated till the anisotropy 250 kJ/m3. We analyzed different energy terms at nucleation field, annihilation field and remanent states to gain deeper insights into the magnetization reversal mechanism. The energy analysis revealed an interplay between exchange and demagnetization energies, resulting in the stability of vortex up to a critical anisotropy (CK) 170 kJ/m3. Beyond this CK, the vortex destabilizes, switching the magnetization to a single-domain state. Additionally, we estimated the energy barrier involved in single domain to vortex state transformation. These findings provide valuable insights for designing vortex-based magnetic data storage and memory devices.

Influence of cerium doping on the magnetic properties of a nanometric cobalt-zinc mixed ferrite

This study investigates the influence of cerium doping on the magnetic properties of nanometric-sized particles of a cobalt-zinc mixed ferrite with stoichiometric formula Co0.6Zn0.4Fe2O4. The effect of cerium doping was studied by producing a ferrite with the stoichiometric formula Co0.6Zn0.4Fe1.95Ce0.05O4 and comparing its magnetic properties with those of undoped cobalt-zinc ferrite and other ferrites. The samples were synthesized by sol-gel combustion and characterized by X-ray diffraction (XRD), vibrating-sample magnetometry (VSM) and ferromagnetic resonance (FMR). The XRD results confirm the synthesis of ferrite, the VSM results show that the saturation magnetization decreases with cerium doping and the FMR results show that the magnetocrystalline anisotropy decreases with cerium doping. Comparison with other ferrites suggests that doping with 5% cerium does not significantly decrease the microwave absorption of cobalt-zinc ferrite while protecting healthy cells in hyperthermy.

Magnetic and magnetostrictive properties of Cu-doped cobalt ferrite

The Cu-doped cobalt ferrites CuxCo1-xFe2O4 (CCFO) were synthesized by a glycine-nitrate sol-gel auto-combustion method and investigated for structural, magnetic and magnetostrictive properties. X-ray diffraction and scanning electron microscopy analysis revealed the formation of single cubic-spinel phase for all the as-prepared powders, followed by the sintered samples with grain sizes around 2.5 µm. The variation in stoichiometric composition can be used to tailor magnetic and magnetostrictive properties. Saturation magnetization MS decreases from 84.8 to 60.4 emu/g with increasing Cu content from x = 0.0 to x = 0.50, accompanied with a reduction in coercivity HC from 1.21 to 0.41 kOe. The introduction Cu into CFO is conductive to the decline in magnetocrystalline anisotropy, giving rise to an improvement in magnetostriction at low applied fields. An optimized composition in the CuxCo1-xFe2O4 ferrites is found to be around x = 0.30, achieving good magnetoelastic properties, i.e., a large saturation magnetostriction (–λS ∼ 240 ppm), a high strain sensitivity (–dλ/dH ∼ 1.44 nm/A), as well as a low magnetocrystalline anisotropy coefficient (K1 ∼ 3.7 × 106 erg/cm3). The excellent magnetoelastic properties and the combination in a facile synthesis process for sintered polycrystalline ferrites, suggest promising prospects in magnetostriction applications.

Influence of Magnetic Sublattice Ordering on Skyrmion Bubble Stability in 2D Magnet Fe5GeTe2.

The realization of above room-temperature ferromagnetism in the two-dimensional (2D) magnet Fe5GeTe2 represents a major advance for the use of van der Waals (vdW) materials in practical spintronic applications. In particular, observations of magnetic skyrmions and related states within exfoliated flakes of this material provide a pathway to the fine-tuning of topological spin textures via 2D material heterostructure engineering. However, there are conflicting reports as to the nature of the magnetic structures in Fe5GeTe2. The matter is further complicated by the study of two types of Fe5GeTe2 crystals with markedly different structural and magnetic properties, distinguished by their specific fabrication procedure: whether they are slowly cooled or rapidly quenched from the growth temperature. In this work, we combine X-ray and electron microscopy to observe the formation of magnetic stripe domains, skyrmion-like type-I, and topologically trivial type-II bubbles, within exfoliated flakes of Fe5GeTe2. The results reveal the influence of the magnetic ordering of the Fe1 sublattice below 150 K, which dramatically alters the magnetocrystalline anisotropy and leads to a complex magnetic phase diagram and a sudden change of the stability of the magnetic textures. In addition, we highlight the significant differences in the magnetic structures intrinsic to slow-cooled and quenched Fe5GeTe2 flakes.

SrCu(OH)3Cl , an isolated equilateral triangle spin S=1/2 model system

We have investigated the magnetic ground state properties of the quantum spin trimer compound strontium hydroxy copper chloride SrCu(OH)3Cl using bulk magnetization, specific heat measurements, nuclear magnetic resonance (NMR), and electron spin resonance (ESR) spectroscopy. SrCu(OH)3Cl consists of layers with isolated Cu2+ triangles and hence provides an opportunity to understand the magnetic ground state of an isolated system of S = 1/2 arranged on an equilateral triangle. Although magnetization measurements do not exhibit a phase transition to a long-range ordered state down to T = 2 K, they reveal the characteristic behavior of isolated trimers with an exchange of J=154 K. The Curie-Weiss behavior changes around 50–80 K, as is also seen in the NMR spin-lattice relaxation rate. In zero magnetic field, our specific heat data establish a second-order phase transition to an antiferromagnetic ground state below T= 1.2 K. We have drawn a magnetic field-temperature (H−T) phase diagram based on the specific heat measurements. The ESR data show divergence of the linewidth at lower temperatures, which precedes the phase transition to an antiferromagnetic long-range ordered state with unconventional critical exponents. The temperature variation of the g-factor further confirms the antiferromagnetic phase transition and reflects the underlying magnetocrystalline anisotropy of the compound. Published by the American Physical Society 2024

Coercivity of (Fe0.7Co0.3)2B Nanowire and Its Bonded Magnet

(Fe0.7Co0.3)2B are potential permanent magnets material due to its large saturation magnetization and high Curie temperature. However, it has moderate magnetocrystalline anisotropy (MCA) and low coercivity. One way to improve its coercivity is to combine the contributions from magnetocrystalline- and magnetic-shape anisotropy by preparing (Fe0.7Co0.3)2B nanowires. We study the effects of size, morphology, and surface defects on the hard magnetic properties of nanowires using micromagnetic simulation. The hard magnetic properties of (Fe0.7Co0.3)2B nanowire-bonded magnets are estimated, including the role of inter-wire magnetostatic interaction. By considering the existence of local reductions in MCA energy of up to 30% on the surface layer of nanowires, the anisotropic bonded magnet with a 65% vol. of (Fe0.7Co0.3)2B nanowires would have typical remanence, Br= 7.6–8.4 kG, coercivity, Hci= 9.6–9.9 kOe, and maximum energy product, (BH)m = 14–17.8 MGOe. Developing effective technology for synthesizing nanowires and fabricating corresponding bonded magnets is promising for manufacturing practical magnets based on the magnetic phase with a relatively low or moderate MCA, such as (Fe0.7Co0.3)2B.

Intrinsic and extrinsic relaxation mechanisms for controlling spin current intensity in Fe 100−x Co x /Ta bilayers

Controlling the damping parameter in metallic ferromagnetic thin films is a key step for spintronic applications in which spin currents are generated by spin pumping. The coexistence of two states with low and high damping constant values would allow to obtain states of high and low spin current intensity, respectively. We have fabricated Fe 100−x Co x /Ta (with nominal x = 0, 15, 20, 25, 30 and 35) bilayers in which the Fe 100−x Co x layers grow epitaxially and the Ta layer is polycrystalline. We have found the coexistence of Gilbert damping and two magnon scattering mechanisms linked to a sign change in the magnetocrystalline anisotropy constant that allows the manipulation of low and high intensity states of the measured inverse spin Hall effect voltage. Bilayers with lower Co concentrations ( x⩽ 25%) present different relaxation mechanisms (isotropic Gilbert damping and two magnon scattering) and an extra ferromagnetic resonance linewidth broadening produced due to mosaicity. Bilayers with Co concentration x> 25% present a dominating Gilbert damping for all directions in the film plane. However, in this concentration range the damping constant is anisotropic and when the magnetic field is applied along the hard magnetization direction α increases ∼420% with respect to the value obtained for the easy magnetization direction. Coexistence of isotropic Gilbert damping and two magnon scattering generated spin currents 2.5 times larger when the field is applied along the hard magnetization axis compared to the value observed in the easy magnetization axis. Thesefindings make the Fe 100−x Co x /Ta system an excellent candidate for spintronic device applications.

Prediction of NdFe16-based permanent-magnet compounds with high magnetization

We find a candidate for new permanent-magnet materials with the 1–16 stoichiometry on the basis of first-principles calculations utilizing a materials database. An extremely iron-rich NdFe16 compound shows exceptionally high saturation magnetization with an adequate magnetocrystalline anisotropy energy and Curie temperature. Although it has an excessive formation energy in its binary composition, introducing interstitial light elements into NdFe16 successfully decreases the formation energy while maintaining its superior magnetic properties. The density of states explains the alteration of magnetization from incorporating light elements.

Recent progress in research and development of rare-earth free iron nitride permanent magnet

The high cost of rare earth materials, unstable supply and high demand remain big problems to solve for permanent magnet industries. Thus α″-Fe16N2 has been picked up as one of the most promising rare earth-free magnet candidates because of its use of environmental-friendly raw materials, confirmed giant saturation magnetic flux density (2.9 T), and reasonably high magnetic anisotropy constant (1.8 MJ/m3). Also, α”-Fe16N2 metastable with film form exhibits high tetragonality (c/a=1.1) by interstitial introduction of N atoms, leading to a high magnetocrystalline anisotropy constant (Ku = 1.0 MJ/m3). but synthesis of bulk form has lower properties than thin film (<230 nm) because of magnetic interaction, experimentally low anisotropy, and low density. In this paper, we review the synthetic methods of metastable α”-Fe16N2 with powder and bulk form and discuss the approaches to enhance magnetocrystalline anisotropy of α”-Fe16N2.

Process-Induced Crystal Surface Anisotropy and the Impact on the Powder Properties of Odanacatib.

Crystalline active pharmaceutical ingredients with comparable size and surface area can demonstrate surface anisotropy induced during crystallization or downstream unit operations such as milling. To the extent that varying surface properties impacts bulk powder properties, the final drug product performance such as stability, dissolution rates, flowability, and dispersibility can be predicted by understanding surface properties such as surface chemistry, energetics, and wettability. Here, we investigate the surface properties of different batches of Odanacatib prepared through either jet milling or fast precipitation from various solvent systems, all of which meet the particle size specification established to ensure equivalent biopharmaceutical performance. This work highlights the use of orthogonal surface techniques such as Inverse Gas Chromatography (IGC), Brunauer-Emmett-Teller (BET) surface area, contact angle, and X-ray Photoelectron Spectroscopy (XPS) to demonstrate the effect of processing history on particle surface properties to explain differences in bulk powder properties.