First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides： Several Half-metallic Ferromagnets

The geometrical structures of wurtzite CrX （X=As, Sb, O, Se, and Te） were optimized, then their electric and magnetic properties were investigated by the first-principle calculations within the generalized gradient approximation for the exchange-correlation functional based on the density functional theory. These Cr-phosphides and Cr-sulphides were predicted to be half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely 100%. The molecular magnetic moments of Cr-phosphides and Cr-sulphides are 3.00 and 4.00 μB, which arise mainly from Cr-ions, respectively. There is ferromagnetic coupling in both Cr- phosphides and Cr-sulphides. The Curie temperatures of Cr-sulphides and Cr-phosphides are high. The electronic structures of Cr-ions are a1g^2↑↓t1u^4↑↓t1u^1↑↓eg^2↑↓in Cr-phosphides and a1g^2↑↓t1u^4↑↓t1u^1↑t2g^3↑in Cr-sulphides, respectively.

First Principles Study of Electronic Structure and Half-metallicity ot Molecule-based Ferromagnet Cr[N（CN）2]2

The electronic structure and half-metallicity of molecule-based ferromagnet Cr[N（CN）2]2 have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states （DOSs） and spin magnetic moments were all calculated. The calculations reveal that the compound Cr[N（CN）2]2 is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 μB per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr2＋ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed.

Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations

Several rocksalt Sr4X3N （X = O, S, Se, and Te） are predicted to be potential half-metallic ferromagnets free of transition-metal and rare-earth elements by performing the first-principles calculations. Then their magnetic properties, such as the half metallicity and the crystal-cell magnetic moments are investigated. The Sr4X3N possibly have higher Curie temperatures and have more stable half metallicity than the Sr4X3C. Their crystal-cell magnetic moments are all 1.00 μB. The crystal-cell magnetic moments and the half metallicity arise mainly from the N ions. The main mechanism is the strong covalent interaction leading to the sp2 hybridized orbitals in the Sr4X3N. Then two Sr-5s and three N-2p electrons enter into three sp2 hybridized orbitals. Among these five electrons, four electrons are paired and one is unpaired, so there are three spin-up electrons and two spin-down electrons in these sp2 hybridized orbitals.

Photothermal catalytic C-C coupling to ethylene from CO_(2) with high efficiency by synergistic cooperation of oxygen vacancy and half-metallic WTe_(2)

Photothermal catalytic CO_(2) conversion provides an effective solution targeting carbon neutrality by synergistic utilization of photon and heat.However,the C-C coupling initiated by photothermal catalysis is still a big challenge.Herein,a three-dimensional(3D)hierarchical W_(18)O_(49)/WTe_(2) hollow nanosphere is constructed through in-situ embodying of oxygen vacancy and tellurium on the scaffold of WO_(3).The light absorption towards near-infrared spectral region and CO_(2) adsorption are enhanced by the formation of half-metal WTe_(2) and the unique hierarchical hollow architecture.Combining with the generation of oxygen vacancy with strengthened CO_(2) capture,the photothermal effect on the samples can be sufficiently exploited for activating the CO_(2) molecules.In particular,the close contact between W_(18)O_(49)and WTe_(2) largely promotes the photoinduced charge separation and mass transfer,and thus the~*CHO intermediate formation and fixedness are facilitated.As a result,the C-C coupling can be evoked between tungsten and tellurium atoms on WTe_(2).The ethylene production by optimized W_(18)O_(49)/WTe_(2) reaches 147.6μmol g^(-1)with the selectivity of 80%.The in-situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTS)and density functional theory(DFT)calculations are performed to unveil the presence and significance of aldehyde intermediate groups in C-C coupling.The half-metallic WTe_(2) cocatalyst proposes a new approach for efficient CO_(2) conversion with solar energy,and may especially create a new platform for the generation of multi-carbon products.

Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds: A first-principles study

First-principles spin-polarized density functional theory （DFT） investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential （FP） linearized （L） augmented plane wave plus a local orbital （APW ＋ lo） computational approach framed within DFT. The generalized gradient approximation （GGA） parameterized by Perdew, Burke, and Ernzerhof （PBE） is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal （TM） atoms （Co, Ru） and lower valent TM atoms of （Mn） is observed. Furthermore, total and partial density of states （PDOS） of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metaliicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 ~tB and 3 p-B per unit cell for RuMnTe, nicely follow the rule μ2tot = Zt - 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.

Magnetic tuning in a novel half-metallic Ir_(2)TeI_(2) monolayer

A two-dimensional(2D) high-temperature ferromagnetic half-metal whose magnetic and electronic properties can be flexibly tuned is required for the application of new spintronics devices. In this paper, we predict a stable Ir_(2)TeI_(2) monolayer with half-metallicity by systematical first-principles calculations. Its ground state is found to exhibit inherent ferromagnetism and strong out-of-plane magnetic anisotropy of up to 1.024 meV per unit cell. The Curie temperature is estimated to be 293 K based on Monte Carlo simulation. Interestingly, a switch of magnetic axis between in-plane and out-of-plane is achievable under hole and electron doping, which allows for the effective control of spin injection/detection in such 2D systems. Furthermore, the employment of biaxial strain can realize the transition between ferromagnetic and antiferromagnetic states. These findings not only broaden the scope of 2D half-metal materials but they also provide an ideal platform for future applications of multifunctional spintronic devices.

First-Principles Calculations on the Half-Metallicity of Rock-Salt Ferromagnetic FeO

The geometrical structure of ferromagnetic FeO is optimized. Its electric and magnetic properties such as the half-metallicity, the conductivity and the magnetic moment distribution are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional theory. Results show that ferromagnetic FeO has 100% spin-polarization at the Fermi level. Its supercell magnetic moments are 32.00 μB, which arise mainly from 3d-orbits of Fe-ions. The electronic structures of Fe-ions are Fe2+t2g3↑eg2↑t*2g1↓.

Low‑Temperature Oxidation Induced Phase Evolution with Gradient Magnetic Heterointerfaces for Superior Electromagnetic Wave Absorption

Gradient magnetic heterointerfaces have injected infinite vitality in optimizing impedance matching,adjusting dielectric/magnetic resonance and promoting electromagnetic(EM)wave absorption,but still exist a significant challenging in regulating local phase evolution.Herein,accordion-shaped Co/Co_(3)O_(4)@N-doped carbon nanosheets(Co/Co_(3)O_(4)@NC)with gradient magnetic heterointerfaces have been fabricated via the cooperative high-temperature carbonization and lowtemperature oxidation process.The results indicate that the surface epitaxial growth of crystal Co_(3)O_(4) domains on local Co nanoparticles realizes the adjustment of magnetic-heteroatomic components,which are beneficial for optimizing impedance matching and interfacial polarization.Moreover,gradient magnetic heterointerfaces simultaneously realize magnetic coupling,and long-range magnetic diffraction.Specifically,the synthesized Co/Co_(3)O_(4)@NC absorbents display the strong electromagnetic wave attenuation capability of−53.5 dB at a thickness of 3.0 mm with an effective absorption bandwidth of 5.36 GHz,both are superior to those of single magnetic domains embedded in carbon matrix.This design concept provides us an inspiration in optimizing interfacial polarization,regulating magnetic coupling and promoting electromagnetic wave absorption.

Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal

Searching for one-dimensional(1D)nanostructure with ferromagnetic(FM)half-metallicity is of significance for the development of miniature spintronic devices.Here,based on the first-principles calculations,we propose that the 1D CrN nanostructure is a FM half-metal,which can generate the fully spin-polarized current.The ab initio molecular dynamic simulation and the phonon spectrum calculation demonstrate that the 1D CrN nanostructure is thermodynamically stable.The partially occupied Cr-d orbitals endow the nanostructure with FM half-metallicity,in which the half-metallic gap(?s)reaches up to 1.58 eV.The ferromagnetism in the nanostructure is attributed to the superexchange interaction between the magnetic Cr atoms,and a sizable magnetocrystalline anisotropy energy(MAE)is obtained.Moreover,the transverse stretching of nanostructure can effectively modulate?s and MAE,accompanied by the preservation of half-metallicity.A nanocable is designed by encapsulating the CrN nanostructure with a BN nanotube,and the intriguing magnetic and electronic properties of the nanostructure are retained.These novel characteristics render the 1D CrN nanostructure as a compelling candidate for exploiting high-performance spintronic devices.

An embedded electron current layer observed at the edge of the plasma sheet in the Earth’s magnetotail

The formation of an embedded electron current sheet within the magnetotail plasma sheet has been poorly understood.In this article,we present an electron current layer detected at the edge of the magnetotail plasma sheet.The ions were demagnetized inside the electron current layer,but the electrons were still frozen in with the magnetic field line.Thus,this decoupling of ions and electrons gave rise to a strong Hall electric field,which could be the reason for the formation of the embedded thin current layer.The magnetized electrons,the absence of the nongyrotropic electron distribution,and negligible energy dissipation in the layer indicate that magnetic reconnection had not been triggered within the embedded thin current layer.The highly asymmetric plasma on the two sides of the current layer and low magnetic shear across it could suppress magnetic reconnection.The observations indicate that the embedded electric current layer,probably generated by the Hall electric field,even down to electron scale,is not a sufficient condition for magnetic reconnection.

Advancement in utilization of magnetic resonance imaging and biomarkers in the understanding of schizophrenia

Historically,psychiatric diagnoses have been made based on patient’s reported symptoms applying the criteria from diagnostic and statistical manual of mental disorders.The utilization of neuroimaging or biomarkers to make the diagnosis and manage psychiatric disorders remains a distant goal.There have been several studies that examine brain imaging in psychiatric disorders,but more work is needed to elucidate the complexities of the human brain.In this editorial,we examine two articles by Xu et al and Stoyanov et al,that show developments in the direction of using neuroimaging to examine the brains of people with schizo-phrenia and depression.Xu et al used magnetic resonance imaging to examine the brain structure of patients with schizophrenia,in addition to examining neurotransmitter levels as biomarkers.Stoyanov et al used functional magnetic resonance imaging to look at modulation of different neural circuits by diagnostic-specific scales in patients with schizophrenia and depression.These two studies provide crucial evidence in advancing our understanding of the brain in prevalent psychiatric disorders.

Multiparameter magnetic resonance imaging-based radiomics model for the prediction of rectal cancer metachronous liver metastasis

BACKGROUND The liver,as the main target organ for hematogenous metastasis of colorectal cancer,early and accurate prediction of liver metastasis is crucial for the diagnosis and treatment of patients.Herein,this study aims to investigate the application value of a combined machine learning(ML)based model based on the multiparameter magnetic resonance imaging for prediction of rectal metachronous liver metastasis(MLM).AIM To investigate the efficacy of radiomics based on multiparametric magnetic resonance imaging images of preoperative first diagnosed rectal cancer in predicting MLM from rectal cancer.METHODS We retrospectively analyzed 301 patients with rectal cancer confirmed by surgical pathology at Jingzhou Central Hospital from January 2017 to December 2023.All participants were randomly assigned to the training or validation queue in a 7:3 ratio.We first apply generalized linear regression model(GLRM)and random forest model(RFM)algorithm to construct an MLM prediction model in the training queue,and evaluate the discriminative power of the MLM prediction model using area under curve(AUC)and decision curve analysis(DCA).Then,the robustness and generalizability of the MLM prediction model were evaluated based on the internal validation set between the validation queue groups.RESULTS Among the 301 patients included in the study,16.28%were ultimately diagnosed with MLM through pathological examination.Multivariate analysis showed that carcinoembryonic antigen,and magnetic resonance imaging radiomics were independent predictors of MLM.Then,the GLRM prediction model was developed with a comprehensive nomogram to achieve satisfactory differentiation.The prediction performance of GLRM in the training and validation queue was 0.765[95%confidence interval(CI):0.710-0.820]and 0.767(95%CI:0.712-0.822),respectively.Compared with GLRM,RFM achieved superior performance with AUC of 0.919(95%CI:0.868-0.970)and 0.901(95%CI:0.850-0.952)in the training and validation queue,respectively.The DCA indicated that the predictive ability and net profit of clinical RFM were improved.CONCLUSION By combining multiparameter magnetic resonance imaging with the effectiveness and robustness of ML-based predictive models,the proposed clinical RFM can serve as an insight tool for preoperative assessment of MLM risk stratification and provide important information for individual diagnosis and treatment of rectal cancer patients.

Robust Half-Metallicity and Magnetic Properties of Cubic Perovskite CaFeO_(3)

Theoretical studies of the cubic perovskite CaFeO3 are performed using the full potential linearized augmented plane-wave method with GGA+U.The calculated structural parameters are consistent with the experimental results.The tolerance factor reveals the cubic phase of the compound.The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell(4μB)demonstrate that CaFeO_(3)is half metal.Ferromagnetism in CaFeO_(3)is due to Fe^(+4)–O^(2)–Fe^(+4)superexchange interaction.The robust properties of the compound show that with their compression up to a certain critical lattice constant,known as the robust transition lattice constant,an abrupt change in the electronic and magnetic properties occurs;the compounds lose their integer magnetic moment and become metallic.

Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory

By employing the spin resolved density functional theory, half-metallic character is investigated in Cs2NpBr6 having a K2PtCl6-type structure. The results precisely predict the half-metallic behavior of Cs2NpBr6. In spin-down state it presents an indirect band gap, while in spin-up channel it turns metallic. The structure optimization confirms the half-metallic nature in ferromagnetic configuration. The calculated magnetic moment is 3 μB toward which the main contributor is the Np atom.Furthermore, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications.

Temporal dynamics of neonatal hypoxic-ischemic encephalopathy injuries on magnetic resonance imaging

Moderate to severe perinatal hypoxic-ischemic encephalopathy occurs in~1 to 3/1000 live births in high-income countries and is associated with a significant risk of death or neurodevelopmental disability.Detailed assessment is important to help identify highrisk infants,to help families,and to support appropriate interventions.A wide range of monitoring tools is available to assess changes over time,including urine and blood biomarkers,neurological examination,and electroencephalography.At present,magnetic resonance imaging is unique as although it is expensive and not suited to monitoring the early evolution of hypoxic-ischemic encephalopathy by a week of life it can provide direct insight into the anatomical changes in the brain after hypoxic-ischemic encephalopathy and so offers strong prognostic information on the long-term outcome after hypoxic-ischemic encephalopathy.This review investigated the temporal dynamics of neonatal hypoxic-ischemic encephalopathy injuries,with a particular emphasis on exploring the correlation between the prognostic implications of magnetic resonance imaging scans in the first week of life and their relationship to long-term outcome prediction,particularly for infants treated with therapeutic hypothermia.A comprehensive literature search,from 2016 to 2024,identified 20 pertinent articles.This review highlights that while the optimal timing of magnetic resonance imaging scans is not clear,overall,it suggests that magnetic resonance imaging within the first week of life provides strong prognostic accuracy.Many challenges limit the timing consistency,particularly the need for intensive care and clinical monitoring.Conversely,although most reports examined the prognostic value of scans taken between 4 and 10 days after birth,there is evidence from small numbers of cases that,at times,brain injury may continue to evolve for weeks after birth.This suggests that in the future it will be important to explore a wider range of times after hypoxic-ischemic encephalopathy to fully understand the optimal timing for predicting long-term outcomes.

Magnetic resonance imaging evaluation and nuclear receptor binding SET domain protein 1 mutation in the Sotos syndrome with attention-deficit/hyperactivity disorder

Sotos syndrome is characterized by overgrowth features and is caused by alterations in the nuclear receptor binding SET domain protein 1 gene.Attentiondeficit/hyperactivity disorder(ADHD)is considered a neurodevelopment and psychiatric disorder in childhood.Genetic characteristics and clinical presentation could play an important role in the diagnosis of Sotos syndrome and ADHD.Magnetic resonance imaging(MRI)has been used to assess medical images in Sotos syndrome and ADHD.The images process is considered to display in MRI while wavelet fusion has been used to integrate distinct images for achieving more complete information in single image in this editorial.In the future,genetic mechanisms and artificial intelligence related to medical images could be used in the clinical diagnosis of Sotos syndrome and ADHD.

Repetitive transcranial magnetic stimulation in Alzheimer’s disease:effects on neural and synaptic rehabilitation

Alzheimer’s disease is a neurodegenerative disease resulting from deficits in synaptic transmission and homeostasis.The Alzheimer’s disease brain tends to be hyperexcitable and hypersynchronized,thereby causing neurodegeneration and ultimately disrupting the operational abilities in daily life,leaving patients incapacitated.Repetitive transcranial magnetic stimulation is a cost-effective,neuro-modulatory technique used for multiple neurological conditions.Over the past two decades,it has been widely used to predict cognitive decline;identify pathophysiological markers;promote neuroplasticity;and assess brain excitability,plasticity,and connectivity.It has also been applied to patients with dementia,because it can yield facilitatory effects on cognition and promote brain recovery after a neurological insult.However,its therapeutic effectiveness at the molecular and synaptic levels has not been elucidated because of a limited number of studies.This study aimed to characterize the neurobiological changes following repetitive transcranial magnetic stimulation treatment,evaluate its effects on synaptic plasticity,and identify the associated mechanisms.This review essentially focuses on changes in the pathology,amyloidogenesis,and clearance pathways,given that amyloid deposition is a major hypothesis in the pathogenesis of Alzheimer’s disease.Apoptotic mechanisms associated with repetitive transcranial magnetic stimulation procedures and different pathways mediating gene transcription,which are closely related to the neural regeneration process,are also highlighted.Finally,we discuss the outcomes of animal studies in which neuroplasticity is modulated and assessed at the structural and functional levels by using repetitive transcranial magnetic stimulation,with the aim to highlight future directions for better clinical translations.

Unveiling of Terahertz Emission from Ultrafast Demagnetization and the Anomalous Hall Effect in a Single Ferromagnetic Film

Using THz emission spectroscopy,we investigate the elementary spin dynamics in ferromagnetic single-layer Fe on a sub-picosecond timescale.We demonstrate that THz radiation changes its polarity with reversal of the magnetization applied by the external magnetic field.In addition,it is found that the sign of THz polarity excited from different sides is defined by the thickness of the Fe layer and Fe/dielectric interface.Based on the thickness and symmetry dependences of THz emission,we experimentally distinguish between the two major contributions:ultrafast demagnetization and the anomalous Hall effect.Our experimental results not only enrich understanding of THz electromagnetic generation induced by femtosecond laser pulses but also provide a practical way to access laser-induced ultrafast spin dynamics in magnetic structures.

Half-metallicity induced by out-of-plane electric field on phosphorene nanoribbons

Exploring the half-metallic nanostructures with large band gap and high carrier mobility is a crucial solution for developing high-performance spintronic devices.The electric and magnetic properties of monolayer zigzag black-phosphorene nanoribbons(ZBPNRs)with various widths are analyzed by means of the first-principles calculations.Our results show that the magnetic ground state is dependent on the width of the nanoribbons.The ground state of narrow nanoribbons smaller than 8ZBPNRs prefers ferromagnetic order in the same edge but antiferromagnetic order between two opposite edges.In addition,we also calculate the electronic band dispersion,density of states and charge density difference of 8ZBPNRs under the action of out-of-plane electric field.More interesting,the addition of out-of-plane field can modulate antiferromagnetic semiconductor to the half metal by splitting the antiferromagnetic degeneracy.Our results propose a new approach to realize half-metal in phosphorene,which overcomes the drawbacks of graphene/silicene with negligible band gap as well as the transitional metal sulfide(TMS)with low carrier mobility.

Staging liver fibrosis with various diffusion-weighted magnetic resonance imaging models

BACKGROUND Diffusion-weighted imaging(DWI)has been developed to stage liver fibrosis.However,its diagnostic performance is inconsistent among studies.Therefore,it is worth studying the diagnostic value of various diffusion models for liver fibrosis in one cohort.AIM To evaluate the clinical potential of six diffusion-weighted models in liver fibrosis staging and compare their diagnostic performances.METHODS This prospective study enrolled 59 patients suspected of liver disease and scheduled for liver biopsy and 17 healthy participants.All participants underwent multi-b value DWI.The main DWI-derived parameters included Mono-apparent diffusion coefficient(ADC)from mono-exponential DWI,intravoxel incoherent motion model-derived true diffusion coefficient(IVIM-D),diffusion kurtosis imaging-derived apparent diffusivity(DKI-MD),stretched exponential model-derived distributed diffusion coefficient(SEM-DDC),fractional order calculus(FROC)model-derived diffusion coefficient(FROC-D)and FROC model-derived microstructural quantity(FROC-μ),and continuous-time random-walk(CTRW)model-derived anomalous diffusion coefficient(CTRW-D)and CTRW model-derived temporal diffusion heterogeneity index(CTRW-α).The correlations between DWI-derived parameters and fibrosis stages and the parameters’diagnostic efficacy in detecting significant fibrosis(SF)were assessed and compared.RESULTS CTRW-D(r=-0.356),CTRW-α(r=-0.297),DKI-MD(r=-0.297),FROC-D(r=-0.350),FROC-μ(r=-0.321),IVIM-D(r=-0.251),Mono-ADC(r=-0.362),and SEM-DDC(r=-0.263)were significantly correlated with fibrosis stages.The areas under the ROC curves(AUCs)of the combined index of the six models for distinguishing SF(0.697-0.747)were higher than each of the parameters alone(0.524-0.719).The DWI models’ability to detect SF was similar.The combined index of CTRW model parameters had the highest AUC(0.747).CONCLUSION The DWI models were similarly valuable in distinguishing SF in patients with liver disease.The combined index of CTRW parameters had the highest AUC.