Spin Channel Research Articles

Anisotropy-driven topological quantum phase transition in magnetic impurities

Abstract A few years ago, a topological quantum phase transition (TQPT) has been found in Anderson and Kondo 2-channel spin-1 impurity models that include a hard-axis anisotropy term DSz^2 with D > 0. The most remarkable manifestation of the TQPT is a jump in the spectral density of localized electrons, at the Fermi level, from very high to very low values as D is increased. If the two conduction channels are equivalent, the transition takes place at the critical anisotropy Dc ∼ 2.5 TK, where TKis the Kondo temperature for D = 0. This jump might be important to develop a molecular transistor. The jump is due to a corresponding one in the Luttinger integral, which has a topological non-trivial value π/2 for D > Dc. Here, we review the main results for the spectral density and highlight the significance of the theory for the interpretation of measurements conducted on magnetic atoms or molecules on metallic surfaces. In these experiments, where D is held constant, the energy scale TK is manipulated by some parameters. The resulting variation gives rise to a differential conductance dI/dV , measured by scanning-tunneling spectroscopy, which is consistent with a TQPT at an intermediate value of TK. We also show that the theory can be extended to integer spin S > 1 and two-impurity systems. This is also probably true for half-integer spin and non-equivalent channels in some cases.

Multiple Weyl fermions and topological phase transition in two-dimensional ferromagnetic CrS2.

The study of topological states in two-dimensional (2D) systems, especially with magnetic properties, has recently gained significant attention owing to their potential in spintronics and nanotechnology. Here, we propose a 2D ferromagnetic (FM) material, CrS2, which hosts multiple Weyl points (WPs) and can undergo a topological phase transition by rotating the magnetization direction. Based on first-principles calculations, we identify distinct Weyl points around the Fermi level: W1, W2, and W3. These points appear in both spin channels and include various types: type-I, type-II and type-III WPs. Corresponding Fermi arcs are clearly observed at the material edges. CrS2 displays a FM ground state with the easy magnetization direction along the c-axis. When the magnetization direction is rotated in the x-y plane, the W1 and W3 points open gaps, with the gap values remaining the same in all magnetization directions. The W2 can maintain a crossing at specific in-plane magnetization directions, indicating that the material retains its Weyl state. Additionally, we examine the effects of biaxial and uniaxial strains on electronic properties. Weyl points remain stable under biaxial strain of less than ±5%, but they disappear under uniaxial strain. In summary, our work proposes a 2D FM material with multiple coexisting Weyl fermions, where the topological states can be tuned by an external magnetic field.

Mechanism of magnetic phase transition in correlated magnetic metal: insight into itinerant ferromagnet Fe3−δGeTe2

Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic phase transition in ferromagnetic metal Fe3−δGeTe2. We find that Hund’s coupling is crucial for establishing ferromagnetic order. During the ferromagnetic transition, we observe the formation of quasiparticle flat bands and an opposing tendency in spectral weight transfer, primarily between the lower and upper Hubbard bands, across the two spin channels. Moreover, our results indicate that one of the inequivalent Fe sites exhibits Mott physics, while the other Fe site exhibits Hund’s physics, attributable to their distinct atomic environments. We suggest that ferromagnetic order reduces spin fluctuations and makes flat bands near the Fermi level more distinct. The hybridization between the distinctly flat bands and other itinerant bands offers a possible way to form heavy fermion behavior in ferromagnets. The complex interactions of competing orders drive correlated magnetic metals to a new frontier for discovering outstanding quantum states.

Creating Spin Channels in SrCoO3 through Trigonal‐to‐Cubic Structural Transformation for Enhanced Oxygen Evolution/Reduction Reactions

AbstractOxygen evolution and reduction reactions (OER and ORR) play crucial roles in energy conversion processes such as water splitting and air batteries, where spin dynamics inherently influence their efficiency. However, the specific contribution of spin has yet to be fully understood. In this study, we intentionally introduce a spin channel through the transformation of trigonal antiferromagnetic SrCoO2.5 into cubic ferromagnetic SrCoO3, aiming to deepen our understanding of spin dynamics in catalytic reactions. Based on the results from spherical‐aberration‐corrected microscopy, synchrotron absorption spectra, magnetic characterizations, and density functional theory calculations, it is revealed that surface electron transfer is predominantly governed by local geometric structures, while the presence of the spin channel significantly enhances the bulk transport of spin‐polarized electrons, particularly under high current densities where surface electron transfer is no longer the limiting factor. The overpotential for OER is reduced by at least 70 mV at 150 mA cm−2 due to the enhanced conductivity from spin‐polarized electrons facilitated by spin channels, with an expectation of even more significant reductions at higher current densities. This work provides a clearer picture of the role of spin in oxygen‐involved electrocatalysis, providing critical insights for the design of more efficient catalytic systems in practical applications.

Creating Spin Channels in SrCoO3 through Trigonal-to-Cubic Structural Transformation for Enhanced Oxygen Evolution/Reduction Reactions.

Oxygen evolution and reduction reactions (OER and ORR) play crucial roles in energy conversion processes such as water splitting and air batteries, where spin dynamics inherently influence their efficiency. However, the specific contribution of spin has yet to be fully understood. In this study, we intentionally introduce a spin channel through the transformation of trigonal antiferromagnetic SrCoO2.5 into cubic ferromagnetic SrCoO3, aiming to deepen our understanding of spin dynamics in catalytic reactions. Based on the results from spherical-aberration-corrected microscopy, synchrotron absorption spectra, magnetic characterizations, and density functional theory calculations, it is revealed that surface electron transfer is predominantly governed by local geometric structures, while the presence of the spin channel significantly enhances the bulk transport of spin-polarized electrons, particularly under high current densities where surface electron transfer is no longer the limiting factor. The overpotential for OER is reduced by at least 70 mV at 150 mA cm-2 due to the enhanced conductivity from spin-polarized electrons facilitated by spin channels, with an expectation of even more significant reductions at higher current densities. This work provides a clearer picture of the role of spin in oxygen-involved electrocatalysis, providing critical insights for the design of more efficient catalytic systems in practical applications.

Singlet, triplet, and mixed all-to-all pairing states emerging from incoherent fermions

The electron-electron and electron-phonon coupling in complex materials can be more complicated than simple density-density interactions, involving intertwined dynamics of spin, charge, and spatial symmetries. This motivates studying universal models with complex interactions and whether BCS-type singlet pairing is still the “natural” fate of the system. To this end, we construct a Yukawa-SYK model with nonlocal couplings in both spin and charge channels. Furthermore, we provide for time-reversal-symmetry breaking dynamics by averaging over the Gaussian unitary ensemble rather than the orthogonal ensemble. We find that the ground state of the system can be an orbitally nonlocal superconducting state arising from incoherent fermions with no BCS-like analog. The superconductivity has an equal tendency to triplet and singlet pairing states separated by a non-Fermi liquid phase. We further study the fate of the system within the superconducting phase and find that the expected ground state, away from the critical point, is a mixed singlet/triplet state. Finally, we find that, while at Tc the triplet and singlet transitions are dual to one another, below Tc the duality is broken, with the triplet state more susceptible to orbital fluctuations just by its symmetry. Our results indicate that such fluctuation-induced mixed states may be an inherent feature of strongly correlated materials. Published by the American Physical Society 2024

Single-molecule Magnets (SMM) spin channels connecting FeMn antiferromagnet and NiFe ferromagnetic electrodes of a tunnel junction

The integration of single-molecule magnets (SMMs) into magnetic tunnel junctions (MTJs) offers significant potential for advancing molecular spintronics, particularly for next-generation memory devices, quantum computing, and energy storage technologies such as solar cells. In this study, we present the first demonstration of SMM-induced spin-dependent properties in an antiferromagnet-based MTJ molecular spintronic device (MTJMSD). We engineered cross-junction-shaped devices comprising FeMn/AlOx/NiFe MTJs. The AlOx barrier thickness where the exposed junction edges meet was comparable to the SMM length, facilitating the incorporation of SMM molecules as spin channels for spin-dependent transport. The SMM channels enabled long-range magnetic moment ordering around molecular junctions, which were precisely engineered via fabrication processes. The SMM, composed of a [Mn6(μ3-O)2(H2N-sao)6(6-atha)2(EtOH)6] (H2N-saoH = salicylamidoxime, 6-atha = 6-acetylthiohexanoate) complex, featured thioester groups at the ends that upon hydrolysis they form bonds with the magnetic electrodes. SMM-treated junctions demonstrated a significant current enhancement, reaching up to 7 μA at an input voltage of 60 mV. Furthermore, SMM-doped junctions exhibited current stabilization in the μA range at lower temperatures, whereas the bare electrodes showed current suppression to the picoampere range. Magnetization measurements conducted at 55 K and 300 K on pillar-shaped devices revealed a reduction in magnetic moment at low temperatures. Additionally, Kelvin probe atomic force microscopy (KPAFM) measurements confirmed that SMM integration transformed the electronic properties over long ranges.These findings are attributed to the spin channels formed between magnetic metal electrodes, which enhance spin polarization at each magnetic electrode. Our research highlights the potential of using antiferromagnetic materials, characterized by minimal stray fields and zero net magnetization, to transform MTJMSD devices.

Atomic disorder and intrinsic anomalous Hall effect in a half-metallic ferromagnet Co2VAl

Half-metallic ferromagnets, conducting for one spin channel while insulating for the other, are highly desirable for spintronic applications due to 100 % spin polarization around the Fermi level. Cobalt-based half-metallic Heusler compounds have attracted enormous attention due to their large spin polarization and a high magnetic transition temperature. In the present study, we report the experimental and theoretical investigation of crystal structure and anomalous Hall effect (AHE) in half-metallic ferromagnet Co2VAl. The structural investigation of high-resolution synchrotron x-ray diffraction data reveals 10 % antisite disorder between V and Al atoms within the L21 ordered crystal structure. The scaling analysis of anomalous Hall data shows that the AHE in our system is mainly driven by the Berry curvature in the momentum space. The magnitude of experimental intrinsic anomalous Hall conductivity (AHC) due to the momentum space Berry curvature is about 44.67 ± 0.02 S/cm at 5 K, which is less than the theoretically calculated AHC for the ordered structure. Our theoretical calculations suggest that the lower AHC obtained for the present system is due to the reduced Berry curvature in the disordered case with negligible impact on half-metallicity of the system.

Enhancing thermoelectric and radiation shielding performance of novel LaFe0.8Mn0.2Sb12 skutterudites for energy applications

We explore the structural, optoelectronic, and thermoelectric properties of LaFe0.8Mn0.2Sb12 skutterudites using first-principles computations and semi-classical Boltzmann Transport equations. These materials are classified as semiconductors exhibiting band gaps of 0.55 eV and 1.8 eV for spin-up and down polarizations. Valence band maxima (VBM) and conduction band minima (CBM) lie on the gamma points, indicating direct band gaps for both spin channels. The band structure, density of states, and optical characteristics reveal that the material is a semiconductor. The optical reflectivity and complex dielectric function were calculated for a wide range of photon radiation to understand these compounds' optical properties. The transport parameters were investigated using electrical conductivity, thermal conductivity, the Seebeck coefficient, the power factor, the heat capacity, and the figure of merit determined using the Boltztrap code. The LaFe0.8Mn0.2Sb12 has a Seebeck coefficient of 5.77×10−6 V/K (Up), whereas the down channel has a 4.2×10−6 V/K. The highest figure of merit is 0.99, and as a result, the theoretical findings provide a robust foundation for upcoming experimental research. In this study, utilize the Phy-X program to evaluate the radiation shielding capabilities of LaFe0.8Mn0.2Sb12, focusing on critical parameters like mass attenuation coefficients (γmac) and half-value layers (γhvl), essential for optimizing protection against hazardous ionizing radiation. Computational study of energy-renewable and thermoelectric properties enables experimenters to investigate fresh applications for predicting photovoltaic materials with atomic-level accuracy.

Effect of transition metals (Fe, Ru and Os) on the elastic, thermodynamic, electronic, magnetic and thermoelectric properties of three Nd-filled arsenide skutterudites based on first-principles computations

Elastic, electronic, magnetic, thermodynamic, and thermoelectric properties of three neodymium-filled skutterudites NdT4As12 (T = Fe, Ru and Os) have been investigated using density functional theory. The bulk moduli increase with the atomic numbers of the transition metals. All materials are stiff, while the Os compound is the stiffest. A considerable ionic contribution is seen in their inter-atomic bonding. The Fe compound possesses the highest Debye temperature, while the Os compound has the highest melting temperature. GGA+U formalism predicts the semimetallic nature of all the compounds, but their total DOS differs near the Fermi level in both spin channels. The contributions of the Nd-f and T-d electrons differ in the three compounds and two methods. GGA+U predicts the highest magnetic moment in the Fe compound, followed by the Ru and Os compounds. The thermoelectric figure of merit shows no systematic variation with z of the transition metals and in the high temperature region it increases with temperature pretty fast. The highest value of ZT is 0.32 in the Ru compound in the spin-down channel while it is 0.24 in the spin-up channel in the Fe compound, both at 1000 K.

Quasi-One-Dimensional Spin Transport in Altermagnetic Z^{3} Nodal Net Metals.

In three dimensions, quasi-one-dimensional (Q1D) transport has traditionally been associated with systems featuring a Q1D chain structure. Here, based on first-principle calculations, we go beyond this understanding to show that the Q1D transport can also be realized in certain three-dimensional (3D) altermagnetic (AM) metals with a topological nodal net in momentum space but lacking Q1D chain structure in real space, including the existing compounds β-Fe_{2}(PO_{4})O, Co_{2}(PO_{4})O, and LiTi_{2}O_{4}. These materials exhibit an AM ground state and feature an ideal crossed Z^{3} Weyl nodal line in each spin channel around Fermi level, formed by three straight and flat nodal lines traversing the entire Brillouin zone. These nodal lines eventually lead to an AM Z^{3} nodal net. Surprisingly, the electronic conductivity σ_{xx} in these topological nodal net metals is dozens of times larger than σ_{yy} and σ_{zz} in the up-spin channel, while σ_{yy} dominates transport in the down-spin channel. This suggests a distinctive Q1D transport signature in each spin channel, and the principal moving directions for the two spin channels are orthogonal, resulting in Q1D direction-dependent spin transport. This novel phenomenon cannot be found in both conventional 3D bulk materials and Q1D chain materials. In particular, the Q1D spin transport gradually disappears as the Fermi energy moves away from the nodal net, further confirming its topological origin. Our Letter not only enhances the comprehension of topological physics in altermagnets but also opens a new direction for the exploration of topological spintronics.

An ab initio and monte carlo study of MS2/VS2 (M=Mo, W) ferromagnetic bilayer with negative magnetoresistance in MoS2/VS2 heterostructure

Herein, the electronic and magnetic properties of ferromagnetic van der Waals MS2/VS2 (M=Mo, W) heterostructures, investigated using density functional theory (DFT) and Monte Carlo (MC) simulations are reported. Stability was confirmed via interlayer binding energy, and electronic band structure analysis revealed an indirect band gap with staggered (type II) heterojunctions. The systems exhibit potential for opto-spintronics devices due to large band offsets in both spin channels. Ferromagnetic ground states were identified with Curie temperatures of 299 K and 301 K for MoS2/VS2 and WS2/VS2, respectively. Biaxial strain studies indicated that while WS2/VS2 transitions to half-metallic behavior under tensile strain beyond 1%, the Curie temperatures decrease under both compressive and tensile strains, demonstrating tunable magnetic properties. Additionally, MoS2/VS2 heterostructures fabricated via drop casting exhibited negative magnetoresistance, suggesting potential in spintronics applications.

Rigidly Axial O Coordination-Induced Spin Polarization on Single Ni-N4-C Site by MXene Coupling for Boosting Electrochemical CO2 Reduction to CO.

Regulating the spin states in transition-metal (TM)-based single-atom catalysts (SACs), such as the TM-Nx-C configurations, is crucial for improving the catalytic activity. However, the role of spin in single Ni atoms facilitating the electrochemical CO2 reduction reaction (CO2RR) has been largely overlooked. Using first-principles simulations, we investigated the electrocatalytic performance of Ni-N4-C SACs vertically stacked on the O-terminated MXene nanosheets for the CO2RR. The terminated O atoms on MXene axially interact with the Ni atom due to significant charge transfer between them. Unlike the pure Ni-N4 site, which lacks spin polarization, the newly formed Ni-N4O configuration breaks the spin degeneracy of Ni d orbitals, dramatically lifting the energy level of spin-down d orbitals relative to that of spin-up d orbitals. As a result, the d electrons of Ni in the two spin channels are rearranged, leading to large net spin moments of 1.4 μB. Compared to the Ni-N4 site, the partially filled minority-spin dz2 orbitals of Ni on Ni-N4O weaken the occupied d-π* orbitals between Ni and *COOH, significantly stabilizing the key intermediate. The detailed reaction mechanisms and energetics show that four MXenes, namely, Hf3C2, Zr3C2, Hf2C, and Zr2C, can induce a large spin on the Ni site, thereby improving catalytic activity for CO2 reduction to CO, with a lower onset potential of about -0.75 V vs SHE compared to pure Ni SACs (-1.17 V) according to the potential-constant model with an explicit solvent environment.

Bipolar topological spin diode and topological spin transistor in finite size quantum spin Hall insulators

Abstract The miniaturization and stability of electronic devices are becoming increasingly important today. We attempt to provide the theoretical support for designing spintronic devices by numerically investigating spin transport in finite size quantum spin Hall insulators (QSHI) under a perpendicular weak magnetic field. By modifying magnetic field strength, we find the gapped spin up and spin down bands are split to realize a half-metal phase which is a promising candidate for designing an efficient spin filter. Moreover, one of the two energy gaps becomes larger and the other smaller due to the weakened or enhanced coupling between two edge states. Here we propose and demonstrate the spin filter based on a finite size QSHI junction under a magnetic field and the polarity can be inverted by a bias voltage or magnetic field. Interestingly, we find a bipolar spin diode effect that only one spin channel is opened and the other spin channel is closed at positive bias, and the opposite spin electron can be transmitted with negative bias. Two spin filters in series can be a spin transistor, the on and off states can be controlled by spin polarization of one spin filter. We show that the topological spin transistor can be controlled by the gate voltage, and it survives in moderate disorder.

FenB2+2n (n = 1, 2), an intrinsic room temperature ferromagnetic MBene with significant magnetic performance enhancement achievable by carbon substitution

From spintronics to data storage technology, two-dimensional (2D) ferromagnetic materials show great promise for various applications. This work reports a series of stable ferromagnetic transition metal boride FenB2+2n (n = 1, 2), where robust long-range ferromagnetic exchange coupling and large perpendicular magnetic anisotropy energy (MAE) allow the ferromagnetic transition temperature (Tc) of the FenB2+2n monolayer to reach above room temperature. The metallic FenB2+2n exhibits n- and p-type Dirac transport in both spin channels with a high Fermi velocity. Furthermore, the application of biaxial compressive strain and electron doping can greatly increase the ferromagnetic coupling and MAE of FeB4 monolayers. On this basis, the FeB2C2 alloy with a high concentration of carbon substitution has been designed, which allows the nonvolatile integration of in-plane compressive strain and electron doping. As expected, this substitution doping resulted in a significant increase in the Tc and MAE of the system. Our findings provide perspectives for the study of 2D magnetic materials.

Modulation of magnetic properties of trilayer MoS2/ZnO/VS2 van der Waals heterostructure via strain engineering for spintronics application

MoS2/ZnO/VS2 trilayer van der Waals (vdW) heterostructure is reported for its electronic and magnetic properties for the first time. Heyd-Scuseria-Ernzerhof (HSE) hybrid functional is used to compute the electronic band structure and it is observed that the heterojunction exhibits an indirect transition. The trilayer showed type II band alignment. This along with the Charge Density Difference (CDD) isosurface and plot showed the charge transfer in both the spin channels from ZnO to both MoS2 and VS2 monolayer. Monte Carlo (MC) simulation revealed a low Curie temperature (TC) value of 65 K. Effect of compressive and tensile biaxial strain on the trilayer was studied where all the strained system turned metallic. Under both biaxial tensile and compressive strain, the TC at first increased and then gradually decreased which hints at tuning the TC with strain engineering. Thus, the metallic strained MoS2/ZnO/VS2 trilayer has potential application in the spintronics devices.

Flat-band and diverse quasi-fermions in Pb10(PO4)6O4

Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb10(PO4)6O4, which exhibits remarkable quasi-one-dimensional topological flat-band around the Fermi level. These flat bands predominantly originate from the px/py orbitals of the oxygen molecules chain at the fully-occupied 4e Wyckoff positions and thus can be well-captured by a minimal four-band tight-binding model. Furthermore, the abundant crystal symmetry inherent in Pb10(PO4)6O4 provides an ideal platform for the emergence of various quasi-fermions characterized by different dispersion, degeneracy, and dimensionality. These include a 0D four-fold degenerate Dirac fermion exhibiting quadratic dispersion, a 1D quadratic/linear nodal-line fermion along symmetric k-paths, a 1D hourglass nodal-line (HNL) fermion associated with the Dirac fermion, and a 2D symmetry-enforced nodal surface located on the kz = π plane. Moreover, when considering the weak ferromagnetic order, Pb10(PO4)6O4 transforms into a rare semi-half-metal, which is characterized by the presence of Dirac fermion and HNL fermion at the Fermi level for a single spin channel exhibiting 100 % spin polarization. Our findings reveal the rarely coexistence of flat bands, diverse topological semimetal states and ferromagnetism in Pb10(PO4)6O4, which may provide valuable insights for further exploring the intriguing interplay between superconductivity and exotic electronic states.

Spin-selective transport in a correlated double quantum dot-Majorana wire system

In this work we investigate the spin-dependent transport through a double quantum dot embedded in a ferromagnetic tunnel junction and side attached to a topological superconducting nanowire hosting Majorana zero-energy modes. We focus on the transport regime when the Majorana mode leaks into the double quantum dot competing with the two-stage Kondo effect and the ferromagnetic-contact-induced exchange field. In particular, we determine the system’s spectral properties and analyze the temperature dependence of the spin-resolved linear conductance by means of the numerical renormalization group method. Our study reveals unique signatures of the interplay between the spin-resolved tunneling, the Kondo effect and the Majorana modes, which are visible in the transport characteristics. In particular, we uncover a competing character of the coupling to topological superconductor and that to ferromagnetic leads, which can be observed already for very low spin polarization of the electrodes. This is signaled by an almost complete quenching of the conductance in one of the spin channels which is revealed through perfect conductance spin polarization. Moreover, we show that the conductance spin polarization can change sign depending on the magnitude of spin imbalance in the leads and strength of interaction with topological wire. Thus, our work demonstrates that even minuscule spin polarization of tunneling processes can have large impact on the transport properties of the system.

Photocatalytic Polyaromatic hydrocarbons (PAH) utilizing magnetic CrFe2O4 nanoparticle: Green synthesis, characterization, ab initio studies, electronic, magnetic features and water treatment application

Polyaromatic hydrocarbons (PAHs) are priority pollutants due to their mutagenicity, persistence, and proven carcinogenicity. Consequently, we investigated the photooxidative degradation of prototypical toxic PAHs, namely anthracene (ANTH) and phenanthrene (PHEN), and naphthalene (NAPH) utilizing magnetic CrFe2O4 nanoparticles under visible light LED irradiation. The prepared nanoparticles, characterized by P-XRD, IR, and SEM, reveal a cubic (FCC) structure and an average particle size of 25.6 nm. On Ab initio study we employed spin polarized first-principle calculations using the Full-Potential Linearized Augmented Plane-Wave (FLAPW) method with GGA-mBJ potentials implemented in the Wien2k package to investigate the properties of CrFe2O4 spinel compound; the calculations reveal that CrFe2O4 adopts a cubic crystal structure with space group 227 (Fd-3 m), and exhibits semiconductor characteristics in both spin channels, featuring indirect band gaps of 1.12 eV (spin-up) and 0.43 eV (spin-down) at the Γ-L and K-Γ points, respectively. Furthermore, the material demonstrates ferromagnetic behavior, with a spin magnetic moment of 20 µB per unit cell. Optical spectra analysis concurs with band structure calculations, suggesting the suitability of this material for photovoltaic applications. The CrFe2O4 magnetic nanoparticles were synthesized through an eco-friendly approach using Boswellia carteri resin as a natural surfactant in an aqueous medium. Our synthesized materials exhibited excellent photocatalytic performance, leading to a rapid exponential decay of ANTH and PHEN over 3 h under visible LED light. The effect of different radical scavengers revealed the role of the percentage of active species OH, h+, and ˙O2− in the oxidation of selected PAHs. At neutral pH, the photo-degradation of PAHs (200 g L−1) by CrFe2O4 (10 mg) followed first-order kinetics and the Langmuir model (R2: 0.99). Exceptional degradation efficiencies were achieved, with ANTH exhibiting a removal efficiency of 99 %, PHEN of 90 %, and NAPH of 86 %. These results show the effectiveness of the synthesized materials as benign and environmentally friendly magnetic nanoparticles for removing carcinogenic PAHs, offering a sustainable, green, and reusable (n = 7) catalytic system to address this environmental challenge.

Control of spin on structural stability, mechanical, magneto-optoelectronic and thermodynamic properties of RbTaX (X =P and As) materials: Emerging candidates for opto-spintronics and spin filter applications

In the present work, the density functional theory has been utilised in inspecting the ground state-structural, electronic, magnetic, optical, elastic and thermodynamic properties of new semiconductor RbTaX (X = P and As) half-Heuslers. Out of the possible three structures (α, β, γ) studied in ferromagnetic (FM) as well as non-magnetic (NM) phases, α – FM phase is found to be the most stable configuration. Both studied materials have estimated a net magnetic moment of 3μB, following the Slater-Pauling rule (Mtot=Ztot−8). With the use of modified Becke Johnson potential (mBJ) potential, the band profile reveals non-zero band gap in the spins and henceforth display spin filter property in the compounds. The predicted energy band gaps for RbTaP and RbTaAs are 3.04 and 2.87 eV for minority spin channels and 0.137 and 0.26 eV for majority spin channels, respectively. This unique feature of the Heusler compound may be advantageous for quantum information processing and spin-transport in electronic and magnetic devices. Also, a moderate exchange splitting and a Curie temperature well above the room temperature are noted. The stability of the materials under investigation was further confirmed by calculations of cohesive energy, formation energy, and second order elastic constants. The optoelectronic as well as thermodynamic properties of the studied compounds are also investigated. The estimated high value of refractive index (>4) is making them suitable for optical lenses. Moreover, photon energy absorption in the visible and ultraviolet spectrums renders them valuable for UV-VIS absorbers.