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An improved transfer matrix method is developed with modular matrices for rectangular electric and magnetic vector potentials, as well as the δ-function like potentials. As an example, the spin-dependent conductance in two-dimensional electron gas under modulation of two magnetic barriers are recalculated and compared with those illustrated in (Wang et al. Chin. Phys. B 19, 037301(2010)). The previous results are found inaccurate, their transfer matrix was derived for slowly varying magnetic vector potential, which is inappropriate for δ-function like Zeeman interaction potentials. Furthermore, the last transfer matrix of eq. (4) is also found incorrect, and the Zeeman interaction is wrongly expressed and mistakenly enhanced about (1/0.067 ≈ 15) times. Our improved method here is general and is demonstrated very fast forevaluating various spin-dependent transport properties in complex hybrid magnetic–electric structures. [ABSTRACT FROM AUTHOR]

1D semiconductors with atomically precise edge and well‐controlled width hold significant promise as channel materials for next‐generation electronics. Here a method to fabricate the narrowest zigzag‐edged bismuth phosphide (BiP) nanoribbons (NRs) is presented, achieving widths of three atoms (≈0.7 nm), through molecular beam epitaxy on bismuthene in a wide P coverage range. Using scanning tunneling microscopy and first‐principles calculations, it is revealed that these BiP NRs exhibit a blue‐phosphorene‐like structure, with a theoretical bandgap of 0.38 eV. Notably, first‐principles calculations reveal spin‐polarized states located on the zigzag edges, presenting an option for spintronics applications. Formation of these uniform BiP NRs is attributed to tensile strain from lattice‐registry confinement. During epitaxial growth, P clusters act dually as feedstock and catalysts, suggesting a self‐catalyzed growth mechanism. The bottom‐up strategy offers an effective approach for the atomically precise fabrication of 1D BiP NRs, paving the way for the creation of diverse low‐dimensional binary materials with tailored chemical and electronic properties, facilitated by selecting suitable elemental 2D materials as substrates. [ABSTRACT FROM AUTHOR]

We present an optimization strategy for atom‐specific spin‐polarization constants within the spin‐polarized GFN2‐xTB framework, aiming to enhance the accuracy of molecular simulations. We compare a sequential and global optimization of spin parameters for hydrogen, carbon, nitrogen, oxygen, and fluorine. Sensitivity analysis using Sobol indices guides the identification of the most influential parameters for a given reference dataset, allowing for a nuanced understanding of their impact on diverse molecular properties. In the case of the W4‐11 dataset, substantial error reduction was achieved, demonstrating the potential of the optimization. Transferability of the optimized spin‐polarization constants over different properties, however, is limited, as we demonstrate by applying the optimized parameters on a set of singlet‐triplet gaps in carbenes. Further studies on ionization potentials and electron affinities highlight some inherent limitations of current extended tight‐binding methods that can not be resolved by simple parameter optimization. We conclude that the significantly improved accuracy strongly encourages the present re‐optimization of the spin‐polarization constants, whereas the limited transferability motivates a property‐specific optimization strategy. [ABSTRACT FROM AUTHOR]

The Goos–Hänchen (GH) shift and the spin polarization are theoretically investigated under the anti-parallel double δ -magnetic-barrier nanostructure model by applying a bias using Airy's function formalism and transfer-matrix technique, which is an improvement on previous calculation. The results show the magnitude and sign of GH shift and spin polarization can be easily changed by modulating the applied bias. The closer the applied bias to the critical value is, the more intensive GH shift and spin polarization will be. Furthermore, two critical values come through modulating the strength of magnetic fields, and an intensive GH shift and a spin polarization also exist near each critical value. These findings can provide a practical approach to designing and fabricating spin beam filters or splitters modulated by applied bias. [ABSTRACT FROM AUTHOR]

The rapid recombination of photogenerated electrons and holes was an enormous hindrance constraining the photocatalytic efficiency of photocatalysis, which could be effectively solved by inducing electron spin-polarization. Herein, a series of gradient ZnFe2- x Co x O4 (ZFCO- x) magnetic compounds with spin-polarization properties were synthesized by doping Co cation into ZnFe2O4, as well as the diffraction of x-rays characterization confirmed the successful synthesis of the samples. In photodegradation experiments, ZFCO-0.8 manifested improved photocatalytic degradation efficiency in TC removal experiments with visible-light exposure and external magnetic field. Furthermore, the photodegradation experiments exhibited that the degradation efficiency of ZFCO- x could be raised through Co doping and the photocatalytic degradation efficiency was significantly improved under an external magnetic field. The sample exhibiting the most prominent enhancement was ZFCO- x with doping content of x = 0.8, which displayed 48% photocatalytic degradation performance enhancement with a magnetic field. Density functional theory was used to calculate the density of states (DOS) of materials. The calculated DOS indicated that ZFCO-0.8 exhibited the most intense spin-polarization consistent with the results of the experiment. This work is anticipated to deliver an operating method for manipulating spin-polarization in photocatalytic semiconductors to improve photocatalytic degradation efficiency. [ABSTRACT FROM AUTHOR]

In this study, the effect of Co doping in CsPbBr 3 perovskite on phase transition and photocatalytic hydrogen production under a magnetic field was studied. Square CsPbBr 3 nanoparticles with a dimension of 30–40 nm have been synthesized by the hot injection method. Rietveld refinement on the XRD pattern revealed the phase transition from cubic to orthorhombic after Co doping. The addition of 3%Co to CsPbBr 3 resulted in a significant hydrogen production capacity of 3500 μmol/g in 4 h, with the maximum hydrogen production rate of 1042.11 μmol/g·h in the first hour, which was 1.80 times the maximum hydrogen production rate of bare CsPbBr 3 (581.66 μmol/g·h). Notably, the photocatalytic H 2 production of 3%Co: CsPbBr 3 perovskite is significantly enhanced by applying an external magnetic field. Under the magnetic field of 2 T, the hydrogen production capacity of Co: CsPbBr 3 increased to 5300 μmol/g in 4 h, with the maximum hydrogen production rate of 1828.36 μmol/g·h in the first hour, being 3.14 times the maximum hydrogen production rate of CsPbBr 3 without magnetic field. The corresponding mechanism is systematically investigated by a vibrating-sample magnetometer, Electron paramagnetic resonance, UV–visible absorption, and photoluminescence spectra. The photocurrent and EIS were applied to investigate the charge-transfer kinetics of Co–CsPbBr 3. The excellent photocatalytic H 2 production efficiencies are because the doping of magnetic Co into highly polarized orthorhombic CsPbBr 3 increased the number of spin-polarized photo-generated carriers while applying magnetic field provided spin polarization and more electron transport channels, suppressing the recombination efficiency of electrons and holes. Manipulating spin-polarized electrons in highly polarized orthorhombic photocatalytic semiconductors provides an effective strategy to boost photocatalytic H 2 production efficiencies. [ABSTRACT FROM AUTHOR]

In this theoretical work, we designed a series of two-dimensional (2D) Me–BNX systems by replacing the sp2-hybridized carbon atoms in Me–graphene with BN pairs. The Mg, Al, Si, P, Ti, and Ge elements were used as the X species to replace the sp3 carbon at the central position in the original Me–graphene template. The related 2D materials were investigated using density functional theory calculations. From the perspectives of energy, lattice dynamics, and mechanics, these Me–BNX systems are structurally stable. Interestingly, most Me–BNX possess very small Poisson's ratios, while four of them are even negative caused by the synergism of the mechanical and electronic effects. Some of the Me–BNX systems are semiconductors. Especially, the Me–BNMg and Me–BNAl systems have optimal band gaps of around 1.9 eV at the B3LYP level with a 30% hybridization. Importantly, the Me–BNAl and Me–BNP systems are spin-polarized due to the trapping of the unpaired electrons in Al and P atoms by the localized electric fields, although there is no transition metal element. Furthermore, the energy difference of the band gaps between the two spin states of Me–BNAl reaches approximately 3.4 eV. Therefore, the optimal band gap and significant gap difference of Me–BNAl imply its promising application potential for solar utilization and spintronics. [ABSTRACT FROM AUTHOR]

We investigate the spin-dependent spin-polarization and transport properties in altermagnet-based resonant tunneling junctions, in which the altermagnet has two symmetric orientations of spin-split Fermi surface. In the first model the Fermi surface is an ellipse with the major axes either parallel or perpendicular to the altermagnet/barrier interface, and the Fermi surface in the second one is also an ellipse but the major and the minor axes have the same angle relative to the altermagnet/barrier interface. Our findings reveal that the transport properties for spin-up and spin-down electrons are spin polarized and depend on the orientation of the altermagnet with respect to the interface. In contrast to conventional ferromagnetic and antiferromagnetic splitting mechanisms, the transmission in our study exhibits spin splitting with an alternating sign. For the first model, the total spin-polarization is zero, indicating a lack of net magnetization due to the combined effects of spin and real-space symmetries, thereby reflecting normal metal properties. Conversely, in the second model, a discernible total spin-polarization emerges, indicative of ferromagnetism. These orientation-dependent transport properties exemplify the unique features of the altermagnetism. The anisotropic altermagnetic state in momentum space can be measured by the orientation-dependent conductance in these resonant tunneling junctions.

This paper presents an investigation of the properties of the double half Heusler alloy (DHH) K2NaRbAs2. The structural, elastic, electronic, magnetic, and thermoelectric properties of the alloy are studied using the full-potential linearized augmented plane wave method (FP-LAPW) with the generalized gradient GGA approximation, and the GGA + Modified Becke-Johnson (mBJ) correlation potential is used to calculate the band structures and densities of states. The K2NaRbAs2 DHH alloy is derived from the previously studied parent half Heusler alloys KNaAs and KRbAs in their ferromagnetic phase of type I structure (FM-I). Our findings confirm the thermodynamic stability and synthesizability of K2NaRbAs2 in normal conditions. The alloy is shown to be resistant to distortion and able to withstand reversible deformation. The calculated elastic constants indicate that K2NaRbAs2 is mechanically stable, ductile, and anisotropic, as confirmed by 3D representation of its elastic moduli. Furthermore, the total magnetic moment of 2 µB demonstrates its half-metallic behavior, which mainly due to arsenic atoms. Like its parent alloys KNaAs, and KRbAs, the K2NaRbAs2 DHH alloy could be suitable for use in spintronic technology. Additionally, the thermoelectric characteristics of the K2NaRbAs2 DHH alloy are investigated using semi-classical Boltzmann transport theory, based on a smoothed Fourier interpolation of the bands, as implemented in the BoltzTraP package. [ABSTRACT FROM AUTHOR]

Recombination of free charges in organic semiconductors reduces the available photo‐induced charge‐carriers and restricts photovoltaic efficiency. In this work, the chiral organic semiconductors (Y6‐R and Y6‐S with enantiopure R‐ and S‐ chiral alkyl sidechains) are designed and synthesized, which show effective aggregation‐induced chirality through mainchain packing with chiral conformations in non‐centrosymmetric space groups with tilt chirality. Based on the analysis of spin‐injection, magnetic‐hysteresis loop, and thermodynamics and dynamics of the excited state, we suggest that the aggregation‐induced chirality can generate spin‐polarization, which suppresses charge recombination and offers more available charge‐carriers within Y6‐R and Y6‐S relative to the achiral counterpart (Y6). Then the chiral Y6‐R and Y6‐S show enhanced catalytic activity with optimal average hydrogen evolution rates of 205 and 217 mmol h−1 g−1, respectively, 60–70 % higher than Y6, when they are employed as nanoparticle photocatalysts in photocatalytic hydrogen evolution under simulated solar light, AM1.5G, 100 mW cm−2. [ABSTRACT FROM AUTHOR]

The absolute spin polarization, stable structures, and non-toxic nature of vacancy-ordered double perovskites (DPs) make them merging materials for spintronic. Therefore, in the present study, the role of 4 d electrons of Mo/Tc has been focused comprehensively to monitor the ferromagnetism in Rb 2 (Tc, Mo)X 6 (X = Cl, Br). The electronic and magnetic behaviors have been analyzed by modified Back and Johnson potential and thermoelectric effect by BoltzTrap code. The tolerance and octahedral factor show the existence of structures, while formation energy calculations ensure thermodynamic stability. The density of electron states at the Fermi level and the Heisenberg model report the spin polarization and Curie temperature. The density of states exposed half-metallic ferromagnetism and the transition of electrons spin to endorse the exchange mechanism. The control of ferromagnetism by electron functionality has been analyzed regarding exchange energies, crystal field energies, double exchange model, exchange constants, and hybridization process. Furthermore, shifting a magnetic moment from Mo/Tc to Rb and Cl/Br sites dominates the ferromagnetism due to the exchange of electrons spin instead of magnetic clusters. Finally, the Seebeck coefficient, conductivity of electrons, and power factor have discussed the thermoelectric effect on spin functionality and thermoelectric performance. [ABSTRACT FROM AUTHOR]

In our work, we studied the effect of isotropic strain from −6% to 8% (compressive to tensile) on the Band gap, Elastic, Spin-polarization and Magnetic properties of Co2TiGe heusler alloy. We found that the half-metallicity (100% Polarization) is maintained under uniform strain from −2% to 4% but for the strain −4% to −6% the Spin-polarization drops quickly from 94% to 5.363%. From the study of electronic band structure we found that the energy band gap decreases with the increase of tensile strain and increase with the increase of compressive strain. For strain free compound the calculated magnetic moment of the material is 2.00 μB. We have found that under −4% to 8% uniform strain the total magnetic moment of the compound remains constant. But for strain −6% it decreases to 1.91 μB. We have calculated the mechanical properties of the material under different uniform strain. So, from the computed values we found the Bulk modulus, Young modulus, Shear modulus, Pugh’s ratio and Poisson ratio decreases with the tensile strain and increases with the compressive strain. With the increase of tensile strain (up to 8%) brittle nature of the material increases but with the increase of compressive strain (up to −6%) ductile of the material increases.

Based on the master equation approach, we investigate the thermal transport through a diode composed of a quantum dot under Coulomb interaction and tunnel-coupled to two ferromagnetic leads with antiparallel spin polarizations. We analyze the effects of spin polarizations, Coulomb interaction, mean temperature and Zeeman splitting on the thermal rectification. Firstly, we find that the thermal rectification effect is enhanced with the increase of spin polarization, because the mirror-symmetry of the system is broken by the anti-parallel spin polarization. Especially, when both leads are fully spin polarized, the asymmetry of the heat transferred by Coulomb interaction under the opposite temperature bias leads to the appearance of perfect thermal rectification and negative differential thermal conductance. Secondly, we find whether the system is in a Coulomb blockade state greatly affects the thermal rectification coefficient. As the average temperature increases or the intradot Coulomb interaction decreases, the system gradually escapes from the Coulomb blockade state, resulting in a reversal of the thermal rectification direction and ultimately leading to an increase in the rectification coefficient. Thirdly, we also find that the Zeeman splitting can be utilized to modulate the behavior of thermal rectification. Thermal rectification occurs only when Zeeman splitting and spin polarization coexist, and under different spin polarizations, the rectification coefficient exhibits different trends with the change of Zeeman splitting. These observations indicate that this structure holds potential application at a thermal rectifier as well as a thermal detector of magnetic fields.

This work presents an examination and unification of fragmented data on spin polarization in half-metallic, ferrimagnetic oxides. It also includes well understood ferromagnetic metals for comparison. The temperature and disorder dependencies of the spin polarization are evaluated. Both the temperature dependence of the tunnel magnetoresistance and, for the very first time, its temperature coefficient are calculated based on the simplified Julliére model. The tunnel magnetoresistance in the magnetic tunnel junctions deteriorates due to the temperature dependence of the spin polarization the lower the Curie temperature is. As a result, magnetic tunnel junctions—consisting of ferromagnetic oxides with a Curie temperature not far above room temperature—are not promising for room temperature applications. Additionally, ferrimagnetic oxides possessing a Curie temperature below 650 K are not suitable for room temperature applications because of an unacceptable temperature coefficient exceeding −2%.

A pair of zero‐dimensional lead‐free chiral perovskites is introduced towards the detection of circularly polarized light (CPL). Although spin‐polarized carriers are generated in the perovskites under the CPL, the absorption anisotropy remained low leading to mostly similar density of photogenerated carriers under the two CPLs. Interestingly, due to the intrinsic chirality in the perovskites, they exhibited chirality‐induced spin‐selectivity (CISS) allowing the transport of only one type of spin‐half states. A high anisotropy in photocurrent along the out‐of‐plane direction has therefore appeared resulting in a spin‐dependent photovoltaic effect in vertical heterojunction devices and making them suitable for CPL detection. While a self‐powered CPL detector showed a limited (but one of the highest to date) anisotropy factor of 0.3 due to possible spin‐flips during the transport process, the factor rose to 0.6 under bias prompting extension of the effective spin‐diffusion length. [ABSTRACT FROM AUTHOR]

[Display omitted] • Ferromagnetic-assisted FeCoO x /Mo:BiVO 4 photoanode was prepared. • Fe−Co dual-site as catalytic center reduces the barrier energy for water oxidation. • Ordered spin polarization can optimize PEC performance. • OER activity can be enhanced under a magnetic field. Photoelectrochemical (PEC) devices could play a significant role in efficient solar-to-fuel production for a sustainable economy. Herein, we report a significant enhancement of PEC water splitting via rational tailoring of ferromagnetic ordered oxygen evolution cocatalysts (OECs) iron-cobalt oxide on the Mo-doped BiVO 4 (Mo:BiVO 4) surface. The Fe3+ and Co2+ tend to form an optimal electron-filled arrangement, contributing to lower barriers for the oxygen evolution reaction (OER). Benefiting from the Fe/Co dual-site as the catalytic center, the prepared FeCoO x /Mo:BiVO 4 photoanode achieves 4.55 mA·cm−2 at 1.23 V vs reversible hydrogen electrode (RHE) with a lower starting potential for OER, outperforming the FeO x /Mo:BiVO 4 (2.71 mA·cm−2) and CoO x /Mo:BiVO 4 (3.48 mA·cm−2). Importantly, ferromagnetic iron-cobalt oxide as the spin polarizer can optimize the OER kinetics. Under spin-related effects, a magnetic stimulation strategy can further enhance the spin alignment. The corresponding photocurrent of FeCoO x /Mo:BiVO 4 is increased up to 5.15 mA·cm−2 under a magnetic field, with η Sep and η Trans reaching 89 % and 91 %, respectively. Specifically, the spin-polarization process will be helpful for the production of O(↓)O(↓)H intermediates, preferring to produce O 2. Hence, this study provides a new pathway for designing highly efficient PEC water splitting systems on magnetic-assisted photoelectrodes. [ABSTRACT FROM AUTHOR]

• The adsorption of F 2 , Cl 2 , Br 2 and I 2 molecule on the Fe monolayer deposited on W(110) has been studied. • The spin-polarized DFT calculations with GGA as the exchange-correlation functional have been used. • The molecules adsorption has been studied on dependence of the molecular-binding orientations with respect of the Fe surface. • The energetics, electronic and magnetic properties of the obtained systems have been investigated. We report on spin-polarized density-functional theory study of adsorption of dihalogen molecules X 2 (X = F , Cl, Br and I) on the Fe/W(110) substrate, i.e., X 2 /Fe/W(110) systems. We considered different molecular orientations and adsorption sites of the halogens and obtained their corresponding ground-state structures. We obtained initial molecular orientation (IMO) and initial adsorption site (IAS), i.e., IMO-IAS combinations that give the minimum energy configurations for each of the X 2 /Fe/W(110) systems. Our results shows that all the molecules studied in this work are chemisorbed on the Fe surface. Also, the halogen atoms may be adsorbed dissociatively on the hollow sites in such a way that an X 2 separates into two X atoms with each of the atoms located at two nearby hollow sites. Similarly, we found IMO-IAS combinations which resulted in a non-dissociative adsorption. In the latter, the pre-relaxed IMO-IAS is maintained even after the structural relaxation. The most stable configuration for the X 2 dihalogen molecule in this case is either the top or bridge site while the halogen is in perpendicular orientation to the Fe surface. We conclude therefore that, the final relaxed configurations of the X 2 halogen depends on the IMO through which is deposited on the Fe/W(110) substrate. The trend in the adsorption energy E A for the most stable configurations for the dissociative adsorption is E A (F) > E A (Cl) > E A (Br) > E A (I). The trend of E A for non-dissociative adsorption is similar to that of dissociative adsorption, however, the latter is the more energetically favorable. Electronic structure calculations show hybridization between the p and d orbitals of X and Fe atoms respectively. Furthermore, we have found antiferromagnetic coupling between the interfacial W atoms and the Fe overlayer atoms while ferromagnetic coupling is found between the halogens and the Fe atoms. Our work represents a detailed study of adsorption properties of highly reactive halogens in contact with the Fe/W(100) surface. Top and side views of the X 2 (X = F , Cl, Br and I)) molecular adsorption on the bridge sites of the Fe/W(110) slab, in (a) parallel (b) oblique and (c) perpendicular orientations, respectively. The molecular dissociates into two atomic fragments, from the parallel and oblique orientations. However, from the perpendicular orientation, the adsorption is non-dissociative. Color code: bleu spheres are X atoms, red spheres represent the Fe atoms and the grey spheres denote the W atoms. [Display omitted] [ABSTRACT FROM AUTHOR]

This paper deals with the spin-polarization change of an electron beam after elastic scattering with a neutral atom. The first part of the paper is devoted to summarizing the Kessler theory of the elastic scattering of spin-polarized electron beams. After a general description of the dependence on the polar and azimuthal angles of the spin-polarization after scattering, the effects on the spin-polarization of multiple elastic collisions occurring in the same scattering plane and with identical scattering angles are also treated. In particular, we show that, in this case, an initially unpolarized beam becomes fully polarized in the direction normal to the scattering plane after a number of collisions. The number of collisions necessary to reach full (transverse) polarization is a function of the common scattering angle. We also demonstrate that spin-polarization is conserved for forward and backward elastic scattering.

This work presents an examination and unification of fragmented data on spin polarization in half-metallic, ferrimagnetic oxides. It also includes well understood ferromagnetic metals for comparison. The temperature and disorder dependencies of the spin polarization are evaluated. Both the temperature dependence of the tunnel magnetoresistance and, for the very first time, its temperature coefficient are calculated based on the simplified Julliére model. The tunnel magnetoresistance in the magnetic tunnel junctions deteriorates due to the temperature dependence of the spin polarization the lower the Curie temperature is. As a result, magnetic tunnel junctions—consisting of ferromagnetic oxides with a Curie temperature not far above room temperature—are not promising for room temperature applications. Additionally, ferrimagnetic oxides possessing a Curie temperature below 650 K are not suitable for room temperature applications because of an unacceptable temperature coefficient exceeding −2%. [ABSTRACT FROM AUTHOR]

Alternative strategies to design sustainable-element-based electrocatalysts enhancing oxygen evolution reaction (OER) kinetics are demanded to develop affordable yet high-performance water-electrolyzers for green hydrogen production. Here, it is demonstrated that the spontaneous-spin-polarized 2D π-d conjugated framework comprising abundant elements of nickel and iron with a ratio of Ni:Fe = 1:4 with benzenehexathiol linker (BHT) can improve OER kinetics by its unique electronic property. Among the bimetallic NiFe x:y -BHTs with various ratios with Ni:Fe = x:y, the NiFe 1:4 -BHT exhibits the highest OER activity. The NiFe 1:4 -BHT shows a specific current density of 140 A g -1 at the overpotential of 350 mV. This performance is one of the best activities among state-of-the-art non-precious OER electrocatalysts and even comparable to that of the platinum-group-metals of RuO 2 and IrO 2 . The density functional theory calculations uncover that introducing Ni into the homometallic Fe-BHT (e.g., Ni:Fe = 0:1) can emerge a spontaneous-spin-polarized state. Thus, this material can achieve improved OER kinetics with spin-polarization which previously required external magnetic fields. This work shows that a rational design of 2D π-d conjugated frameworks can be a powerful strategy to synthesize promising electrocatalysts with abundant elements for a wide spectrum of next-generation energy devices., (© 2024 The Author(s). Small published by Wiley‐VCH GmbH.)

By employing first-principles calculations, we theoretically investigate the impact of uniaxial strain and intrinsic spin-orbit coupling (SOC) on the electronic properties of zigzag and armchair edge hydrogen (H)-passivated graphene nanoribbons (GNRs). We find that band structure and density of states of 4-zigzag graphene nanoribbon (ZGNR) and 15-armchair graphene nanoribbon (AGNR) are highly sensitive to the combined effect of strain and intrinsic SOC. In the case of H-passivated 4-ZGNR, SOC with a strain>10% increases the energy band by increasing spin-polarized states at the opposite edges. In contrast to 4-ZGNR, the oscillatory behavior of band gap of H-passivated 15-AGNR is preserved in the presence of strain and SOC. Moreover, for both types of GNRs (zigzag and armchair), the presence of strain and intrinsic SOC preserve spin symmetry., (© 2024 IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved.)

The recent discovery of 2D magnets has induced various intriguing phenomena due to the modulated spin polarization by other degrees of freedoms such as phonons, interlayer stacking, and doping. The mechanism of the modulated spin-polarization, however, is not clear. In this work, we demonstrate theoretically and computationally that interlayer magnetic coupling of the CrI3 bilayer can be well controlled by intercalation and carrier doping. Interlayer atomic intercalation and carrier doping have been proven to induce an antiferromagnetic (AFM) to ferromagnetic (FM) phase transition in the spin-polarization of the CrI3 bilayer. Our results revealed that the AFM to FM transition induced by atom intercalation was a result of enhanced superexchange interaction between Cr atoms of neighboring layers. FM coupling induced by O intercalation mainly originates from the improved superexchange interaction mediated by Cr 3d-O 2p coupling. FM coupling induced by Li intercalation was found to be much stronger than that by O intercalation, which was attributed to the much stronger superexchange by electron doping than by hole doping. This comprehensive spin exchange mechanism was further confirmed by our results of the carrier doping effect on the interlayer magnetic coupling. Our work provides a deep understanding of the underlying spin exchange mechanism in 2D magnetic materials. [ABSTRACT FROM AUTHOR]

Ab-initio calculations are performed to examine the structural, mechanical, electronic, magnetic and thermodynamic properties of the half-Heusler ternary alloys XCrSb (X = H f, Ti, Zr). In this study, the spin-polarized density functional theory (DFT) method that is spin-polarized with generalised gradient approximation (GGA) are used to perform ab-initio calculations to investigate the physical properties of a novel half-Heusler ternary alloys XCrSb (X = H f, Ti, Zr). It was confirmed that the alloys are stable mechanically and exhibit ferromagnetic states (FM). The study reveals that the alloys portray half-metallic character with narrow energy gaps. And it also shows that they have a total magnetic moment of approximately 3μβ. From the formation energy calculation, it shows that the alloys can be synthesized experimentally. Also, it was observed that they are mechanically stable. The heat capacities and Debye temperatures were also computed and they show high thermodynamic stability. [ABSTRACT FROM AUTHOR]

First-principles calculations accomplished to investigate structural, mechanical, thermal and magnetic properties of newly designed CoNbCrZ (Z = Al, Ga, Si, Ge) Heusler alloys (HAs). Generalized gradient approximation (GGA) and Hubbard potential (GGA + U) are used as exchange correlation functional. Geometry optimization calculations show that all these HAs are stable in Type I structure. Further calculations are carried out for non-magnetic (NM) and magnetic phases and found that all considered alloys are stable in ferromagnetic (FM) phase. GGA and GGA + U approximations executed to obtain electronic structures of CoNbCrZ (Z = Al, Ga) HAs, while GGA approximations performed for CoNbCrZ (Z = Si, Ge) HAs. Magnetic properties revealed that following alloys i.e. CoNbCrAl and CoNbCrGa are complete half-metals (HM) while CoNbCrSi and CoNbCrGe are NM semi-metals in nature. All these alloys are obeying Slater-Pauling rule (Mt = 24-Zt) and calculated magnetic moments are in well agreement. Mechanical parameters show that all alloys are stable and ductile in nature as well as have anisotropic behavior. High Debye temperature and melting temperature also authenticate the thermal stability of these alloys. Furthermore, negative formation (Ef) energy indicated that all these alloys could be synthesized experimentally. [ABSTRACT FROM AUTHOR]

Ab-initio calculations are performed to examine the structural, mechanical, electronic, magnetic and thermodynamic properties of the half-Heusler ternary alloys XCrSb (X = H f , Ti, Zr). In this study, the spin-polarized density functional theory (DFT) method that is spin-polarized with generalised gradient approximation (GGA) are used to perform ab-initio calculations to investigate the physical properties of a novel half-Heusler ternary alloys XCrSb (X = H f , Ti, Zr). It was confirmed that the alloys are stable mechanically and exhibit ferromagnetic states (FM). The study reveals that the alloys portray half-metallic character with narrow energy gaps. And it also shows that they have a total magnetic moment of approximately 3ub. From the formation energy calculation, it shows that the alloys can be synthesized experimentally. Also, it was observed that they are mechanically stable. The heat capacities and Debye temperatures were also computed and they show high thermodynamic stability.

The structural, electronic, elastic and magnetic properties of CoCrScIn were investigated using first principle calculations with applying the full-potential linearized augmented plane waves (FP-LAPW) method, based totally on the density functional theory (DFT). After evaluating the results, the calculated structural parameters reveal that CoCrScIn compound is stable in its ferrimagnetic configuration of the type-III structure. The mechanical properties show its brittle and stiffer behavior. The formation energy value showed that CoCrScIn can be experimentally synthesized. Additionally, the obtained band structures and density of states (DOS) reflect the half-metallic behavior of CoCrScIn, with an indirect bandgap of 0.43 eV. The total magnetic moment of 3 μ B and half-metallic ferrimagnetic state are maintained in the range 5.73–6,79 Å. The magnetic moment especially issues from the Cr- d and Co- d spin-polarizations. Furthermore, the calculations of Curie temperature reveal that CoCrScIn has high magnetic transition temperature of 836.7 K. [ABSTRACT FROM AUTHOR]

This study investigates the electronic and magnetic properties of the functionalized Al 2 O 3 monolayer using density functional theory. The electronic band structure analysis reveals that the pristine Al 2 O 3 monolayer is an insulator with a band gap of approximately 6 eV. Surface functionalization induces a significant impact on the electronic properties, leading to a transition from an insulator to a ferromagnet. The research explores the effects of both fluorination and chlorination on the density of states in the monolayer. Cohesive energy results indicate that fluorination is more favorable than chlorination in altering the properties of the Al 2 O 3 monolayer. Furthermore, the local magnetic properties of atoms are influenced by the configurations of functionalization. The calculations collectively suggest that the functionalized Al 2 O 3 monolayer exhibits half-metallic behavior, making it a promising candidate for applications as a spin-filter in spintronic devices. • Surface functionalization leads to a transition from insulating to half-metallic. • Fluorination is more favorable than chlorination. • Magnetic property of functionalized system is more originated from oxygen atoms. [ABSTRACT FROM AUTHOR]

We investigate the spin-dependent spin-polarization and transport properties in altermagnet-based resonant tunneling junctions, in which the altermagnet has two symmetric orientations of spin-split Fermi surface. In the first model the Fermi surface is an ellipse with the major axes either parallel or perpendicular to the altermagnet/barrier interface, and the Fermi surface in the second one is also an ellipse but the major and the minor axes have the same angle relative to the altermagnet/barrier interface. Our findings reveal that the transport properties for spin-up and spin-down electrons are spin polarized and depend on the orientation of the altermagnet with respect to the interface. In contrast to conventional ferromagnetic and antiferromagnetic splitting mechanisms, the transmission in our study exhibits spin splitting with an alternating sign. For the first model, the total spin-polarization is zero, indicating a lack of net magnetization due to the combined effects of spin and real-space symmetries, thereby reflecting normal metal properties. Conversely, in the second model, a discernible total spin-polarization emerges, indicative of ferromagnetism. These orientation-dependent transport properties exemplify the unique features of the altermagnetism. The anisotropic altermagnetic state in momentum space can be measured by the orientation-dependent conductance in these resonant tunneling junctions. • The transport properties for spin-up and spin-down electrons are spin polarized and depend on the orientation of the altermagnet with respect to the interface. • For the first model, the total spin-polarization is zero, reflecting normal metal properties. • In the second model, a discernible total spin-polarization emerges, indicative of ferromagnetism. These orientation-dependent transport properties exemplify the unique features of the altermagnetism. [ABSTRACT FROM AUTHOR]

The full-potential linearized augmented plane waves (FP-LAPW) method, within the density functional theory (DFT), has been used to investigate the structural and elastic properties of KRbAs, KNaAs and NaRbAs. The obtained results, utilizing the generalized gradient approximation (GGA), revealed that all compounds prefer their type-I structure ferromagnetic (FM) phase. However, only two among them, KRbAs and KNaAs, exhibit a mechanical stability thus the electronic and magnetic properties have been calculated for both compounds. In the electronic properties, we found that both compounds show a half-metallic character with direct gaps of 1.114 eV and 1.514 eV, in the spin-up channel, for KNaAs and KRbAs, respectively. Thus, they may be potential candidates for spin injection in the field of spintronic applications. Moreover, their integer calculated total magnetic moment of 1 μ B agrees with the Slater–Pauling rule. [ABSTRACT FROM AUTHOR]

The recent discovery of 2D magnets has induced various intriguing phenomena due to the modulated spin polarization by other degrees of freedoms such as phonons, interlayer stacking, and doping. The mechanism of the modulated spin-polarization, however, is not clear. In this work, we demonstrate theoretically and computationally that interlayer magnetic coupling of the CrI3 bilayer can be well controlled by intercalation and carrier doping. Interlayer atomic intercalation and carrier doping have been proven to induce an antiferromagnetic (AFM) to ferromagnetic (FM) phase transition in the spin-polarization of the CrI3 bilayer. Our results revealed that the AFM to FM transition induced by atom intercalation was a result of enhanced superexchange interaction between Cr atoms of neighboring layers. FM coupling induced by O intercalation mainly originates from the improved superexchange interaction mediated by Cr 3d-O 2p coupling. FM coupling induced by Li intercalation was found to be much stronger than that by O intercalation, which was attributed to the much stronger superexchange by electron doping than by hole doping. This comprehensive spin exchange mechanism was further confirmed by our results of the carrier doping effect on the interlayer magnetic coupling. Our work provides a deep understanding of the underlying spin exchange mechanism in 2D magnetic materials.

The spin-polarized electronic band structures, density of states and optical and magnetic properties of dilute magnetic semiconductors (DMSs) Cd1−xMnxS with 6.25%, 12.5% and 25% concentrations of Mn have been studied by using ab initio calculations. The electronic band structures show half metallic ferromagnetic (HMF) behaviour with direct band gap at Γ symmetry point. The calculated values of band gaps are 0.8 eV, 0.99 eV, 1.3 eV and 1.5 eV for CdS, Cd0.9375Mn0.0625S, Cd0.875Mn0.1250S and Cd0.75Mn0.25S, respectively. The energy gap of CdS was found to increase by doping with transition metal impurity. The addition of the dopant atoms in CdS turns it into a p-type semiconductor. This half metallic character makes these compounds a potential candidate for spintronics applications. In optical properties, the role of Mn concentration on the absorption coefficient, optical conductivity, refractive index, extinction coefficient and dielectric function has been investigated. The total magnetic moment is found approximately 5.000 μB per dopant atom for Cd1−xMnxS (x = 6.25%, 12.5% and 25%). This value indicates that every Mn impurity adds no hole carriers to the perfect CdS crystal. [ABSTRACT FROM AUTHOR]

In spintronics, half-metallic materials (HMMs) with Dirac-like cones exhibit interesting physical properties such as massless Dirac fermions and full spin polarization. We combined first-principles calculations with the quasi-harmonic Debye model, and we proposed that the rhombohedral GdMnO3 is an HMM with multiple linear band crossings. The physical properties of GdMnO3 were studied thoroughly. Moreover, the changes of multiple linear band crossings and 100% spin polarization under spin-orbit coupling as well as the electron and hole doping were also investigated. It is noted that such spin-polarized HMMs with linear band crossings are still very rare in two-dimensional and three-dimensional materials.

We have made theoretical study of the electronic and magnetic properties of iron clusters encapsulated in carbon nanotubes using density functional theory. We have considered cluster encapsulated inside finite pieces of single wall zigzag nanotubes of indices (11,0) and (10,0). Finite zigzag nanotubes have a peculiar magnetic structure, the ground state is an antiferromagnetic spin singlet S=0. The local spin polarization oscillates along the direction of the nanotubes axis and is small, except at the two ends of the edges of the nanotubes. We have studied the encapsulation of iron atoms and small n Fe clusters n = 2, 4,8 in a short (10,0) tube. By the constraints imposed by the cylindrical geometry of a narrow nanotubes, we have considered the encapsulation of an isomer of F12 with an elongated structure. We have also considered the encapsulation of the lowest energy, icosahedral structure of F12 . The free elongated Fe 12 isomer presented a strong ferromagnetic spin coupling giving rise to a large magnetic moment. The distortion in the density of state of the iron cluster is much smaller preserving the strong ferromagnetic character. There is some p-d hybridization between the nanotubes and the cluster states, mainly around the Fermilevel. The loweswt unoccupied molecular orbital of the pristine zigzag nanotubes becomes partially occupied due to charge transfer from the cluster to the nanotubes. We have analysed the interplay between the singular magnetic properties of the finite zigzag nanotubes and the large magnetization of the encapsulated iron clusters. The calculations indicated that the magnetism is confined within the iron aggregates, with small reduction of the magnetic moment per atom with respect to the free iron clusters. The magnetic moment per atom result enhanced with respect to those of bulk iron, due to the reduced coordination of the metal atoms. The obtained results were found in good agreement with previously obtained results. [ABSTRACT FROM AUTHOR]

The possibilities of surface plasma wave (SPW) on a metal-vacuum interface in semiconductor quantum plasma by considering the effects of Coulomb exchange (CE) interaction and the spin-polarization has been explored. The dispersion for the SPW has been setup using the modified quantum hydrodynamic (QHD) model taking into account the Fermi pressure, the quantum Bohm force, the CE, and the electron spin. The optical gain of SPW has been evaluated. It is found that CE effects and spin-polarization increases the wave frequency and enhances the gain during the stimulated emission. [ABSTRACT FROM AUTHOR]

The effect of a dopant X atom (X = B, N, O, and F) on the structural, magnetic and optical properties of graphene sheets was investigated through an ab initio study. The induced dipole moment was found to be directed toward atom B in the graphene–B sheet and toward atom C (of graphene) in other dopant sheets due to the charge migration between atoms. This migration arises from the covalent bond between C and X. Both the calculated spin-polarization (P = 8.85%) and the inverse magnetic susceptibility predict that the graphene–O sheet is a weak ferromagnetic material. The electronic specific heat (CV) is computed as a function of temperature. The calculated CV of the graphene–N sheet offers better thermodynamic properties and higher Debye temperature than the other sheets studied. The optical properties of graphene–X sheets were investigated as a function of energy up to 30 eV. These properties, which prevent the electric field from penetrating the doped graphene sheet, are enhanced upon doping. The graphene–F sheet is found to have the lowest potential to absorb a photon among the sheets, in the region around 11.7 eV. The optical properties of the dopant sheets are improved compared with the pure graphene sheet, suggesting the potential for use in many applications such as antireflective coatings, optical lens coating, optical fiber core, encapsulation of various optical components, and optical adhesives. [ABSTRACT FROM AUTHOR]

The structural, mechanical, electronic, lattice dynamic and magnetic properties of LiO in the Cesium Chloride (CsCl), Rocksalt (Rs) and Zinc-blende (ZB) structures is presented. The firstprinciples calculations was implemented using the spin-polarized (DFT) approach. It was observed that LiO compound exhibits ferromagnetic (FM) character at the equilibrium lattice constants in the three phases. Applying the stability conditions for cubic phases, the calculations reveal that the compound is mechanically unstable. The study also confirmed that except for the ZB structure which exhibits the brittle property, the others portray ductile nature and they are of good plasticity. We find also that the LiO structures can be synthetized, and their half-metallic property can be preserved over a broad ambit of the lattice contraction which offers the possibility to epitaxially grow such compound on a wide range of semiconductors. Keywords: Half-metallic ferromagnetism; Spin-polarization; Band structure; Density of state

Spin-polarized two-dimensional (2D) materials with large and tunable spin-splitting energy promise the field of 2D spintronics. While graphene has been a canonical 2D material, its spin properties and tunability are limited. Here, this work demonstrates the emergence of robust spin-polarization in graphene with large and tunable spin-splitting energy of up to 132 meV at zero applied magnetic fields. The spin polarization is induced through a magnetic exchange interaction between graphene and the underlying ferrimagnetic oxide insulating layer, Tm 3 Fe 5 O 12 , as confirmed by its X-ray magnetic circular dichroism (XMCD). The spin-splitting energies are directly measured and visualized by the shift in their Landau-fan diagram mapped by analyzing the measured Shubnikov-de-Haas (SdH) oscillations as a function of applied electric fields, showing consistent fit with the first-principles and machine learning calculations. Further, the observed spin-splitting energies can be tuned over a broad range between 98 and 166 meV by field cooling. The methods and results are applicable to other 2D (magnetic) materials and heterostructures, and offer great potential for developing next-generation spin logic and memory devices., (© 2023 The Authors. Advanced Materials published by Wiley-VCH GmbH.)

Majorana fermions have recently garnered a great attention outside the field of particle physics, in condensed matter physics. In contrast to their particle physics counterparts, Majorana fermions are zero energy, chargeless, spinless, composite quasiparticles, residing at the boundaries of so-called topological superconductors. Furthermore, in opposition to any particles in the standard model, Majorana fermions in solid-state systems obey non-Abelian exchange statistics that make them attractive candidates for decoherence-free implementations of quantum computers. In this review, we report on the recent advances to realize synthetic topological superconductors supporting Majorana fermions with an emphasis on chains of magnetic impurities on the surface of superconductors. After outlining the theoretical underpinning responsible for the formation of Majorana fermions, we report on the subsequent experimental efforts to build topological superconductors and the resulting evidence in favor of Majorana fermions, focusing on scanning tunneling microscopy and the hunt for zero-bias peaks in the measured current. We conclude by summarizing the open questions in the field and propose possible experimental measurements to answer them. [ABSTRACT FROM AUTHOR]

Interfacial magnetism and magnetic anisotropy constant (K i) in Co/MgO heterostructure have been studied using ab-initio density functional calculations. It is found that interfacial Co spin magnetic moment shows a strong interdependence on Co-O bond lengths and a reasonable spin-polarization of ∼80% is established as a function of Co layers. Our results revealed a saturated positive (out-of-plane) K i of +2.80 mJ/m2 at ≥12 Co layers (∼1.6 nm Co thickness), which is associated with orbital magnetic moment difference in [100] and [001] direction along with a strong hybridization between d x y and d x 2 − y 2 orbitals through orbital angular momentum operator L z ˆ. Furthermore, it is shown that the K i magnitude almost remains constant and weakens in the case of under- and over-oxidations in the interfacial MgO and Co layers, respectively. Interestingly, K i improved for oxygen migrated interface due to enhanced d x y and d x 2 − y 2 orbitals coupling. The disordered interfaces stability is checked by analyzing the formation energy. Hence, the present findings disclose that the higher Co thickness in ordered Co/MgO structure supports to out-of-plane [001] (positive) K i , which could be useful for its technological implementation in high-density magnetic data storage devices with high thermal stability. • Interfacial Spin Polarization strongly depends on the interfacial Co-O bond length. • Co thickness show substantial impact on the magnetic anisotropy. • A strong perpendicular magnetic anisotropy is obtained for higher Co thickness. • Perpendicular magnetic anisotropy also exhibit a strong interdependence on oxidation states. [ABSTRACT FROM AUTHOR]

The anisotropy barrier of polynuclear single‐molecule magnets is expected to be higher with less tunneling the better stabilized the spin ground state is so that less MS mixing in the ground state and with excited spin states occur. We have realized this experimentally in two structurally related heptanuclear SMMs: the triplesalen‐based [MnIII6CrIII]3+ and the triplesalalen‐based *[MnIII6CrIII]3+. The ligand system triplesalen was developed to enforce ferromagnetic interactions by the spin‐polarization mechanism. However, we found weak antiferromagnetic couplings, that we assigned to an inefficient spin‐polarization by a heteroradialene formation. To prevent this heteroradialene formation, the triplesalalen ligand H6talalentBu2 was designed. Here, we present the building block [(talalentBu2)MnIII3]3+ and its application for the assembly of [{(talalentBu2)MnIII3}2{CrIII(CN)6}]3+ (=*[MnIII6CrIII]3+). Both the trinuclear and heptanuclear complexes are SMMs. The comparison to the related triplesalen complex [(feldtBu2)MnIII3]3+ proves the absence of heteroradialene character and the enforcement of ferromagnetic MnIII‐MnIII interactions in the (talalentBu2)6− complexes. This results in an increase of the barrier for spin reversal Ueff from 25 K in the triplesalen‐based [MnIII6CrIII]3+ SMMs to 37 K in the triplesalalen‐based *[MnIII6CrIII]3+ SMM proving the success of our concept. Based on this study, the next step in the rational improvement of our SMMs is discussed. The anisotropy barrier in a triplesalen‐based single‐molecule magnet has been rationally increased by using a triplesalalen ligand. The triplesalen ligand of heteroradialene character transmits only antiferromagnetic interactions, while the rationally designed aromatic triplesalalen transmits ferromagnetic interactions by an efficient spin‐polarization mechanism. This stabilizes the SMM spin ground state, reduces MS mixing and quantum tunneling and thus yields overall better SMM characteristics. [ABSTRACT FROM AUTHOR]

The structural, mechanical, electronic, lattice dynamic and magnetic properties of LiO in the Cesium Chloride (CsCl), Rocksalt (Rs) and Zinc-blende (ZB) structures is presented. The firstprinciples calculations was implemented using the spin-polarized (DFT) approach. It was observed that LiO compound exhibits ferromagnetic (FM) character at the equilibrium lattice constants in the three phases. Applying the stability conditions for cubic phases, the calculations reveal that the compound is mechanically unstable. The study also confirmed that except for the ZB structure which exhibits the brittle property, the others portray ductile nature and they are of good plasticity. We find also that the LiO structures can be synthetized, and their half-metallic property can be preserved over a broad ambit of the lattice contraction which offers the possibility to epitaxially grow such compound on a wide range of semiconductors. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • The electronic and magnetic properties of pure and 50% Ru-doped CrO 2 are studied. • CrO 2 encounters half-metal to metal transition at 50% Ru doping. • The doped compound Cr 0.5 Ru 0.5 O 2 is ferrimagnetic in nature. • Cr 0.5 Ru 0.5 O 2 encounters metal-insulator transition (MIT) at U = 6 eV exhibiting ferromagnetism. • The origin of metallic ferrimagnetic property, MIT and ferromagnetism of Cr 0.5 Ru 0.5 O 2 are investigated sequentially. Abstract The electronic and magnetic properties of Ru-doped tetragonal CrO 2 have been investigated by employing density functional theory (DFT). The host material encounters half-metal to metal transition at 50% Ru substitution for Cr. The Ru addition increases the electrical conductivity by adding free electrons into the minority spin channel near E F. The doped material Cr 0.5 Ru 0.5 O 2 exhibits ferrimagnetic behaviour with a saturation magnetic moment of 0.8 μ B. Eventually, Cr 0.5 Ru 0.5 O 2 encounters metal–insulator transition (MIT) at U = 6 eV showing ferromagnetism. It is revealed for the first time that the segregation of electron from Ru-4dt 2g to Cr-3dt 2g orbital induces Cr3+–Ru5+ charge ordering, which triggers MIT in Cr 0.5 Ru 0.5 O 2 that is accompanied by weak static but strong dynamical electron correlation effect arising from on-site Coulomb interaction U = 6 eV. Additionally, strong Hund's coupling between localized Cr-t 2g and Ru-d xy orbitals is responsible for the ferromagnetic behaviour of Cr 0.5 Ru 0.5 O 2. [ABSTRACT FROM AUTHOR]

Highlights • Sr 3 Sn 1−x Y x O (Y = V, Fe) alloys are thermally stable. • Sr 3 Sn 1−x Y x O are metallic alloys due to partially filled V/Fe-3d orbitals. • Sr 3 Sn 1−x Y x O exhibit stable ferromagnetic behavior. • Maximum spin-polarization (85.56%) obtained in 25% Fe-substituted alloy making it promising for spintronic applications. Abstract We have investigated the structural, thermodynamic, electronic and magnetic properties of Sr 3 Sn 1−x Y x O (Y = V, Fe) for x = 0, 0.25, 0.5 by using first-principles method within density functional theory (DFT). The calculated enthalpy formation in V and Fe substituted Sr 3 SnO (SSO) indicates the stable creation of the studied alloys. The substitution of Fe and V in SSO turn it into metallic due to the partially filled 3d-V/Fe orbitals. This also turn SSO into ferromagnetic alloys. Furthermore, the calculated spin-polarization 85.56% in Fe-substituted (for x = 0.25) SSO indicates that this alloys have the potential in spintronic applications with the substitution of suitable amount of transition metals. [ABSTRACT FROM AUTHOR]

Initial insights into spin-polarized photoelectron fluxes from fullerene anions are presented here. Both the angle-dependent and angle-integrated degrees of spin polarization of said photoelectron fluxes are discussed. Empty C60−(2p) and endohedral H@C60−(2p) and He@C60−(2p) anions, where the attached electron resides in a 2p state, are chosen as case studies. We uncover the characteristics of the phenomenon in the framework of a semi-empirical methodology where the C60 cage is modeled by a spherical annular potential, rather than aiming at a rigorous study. It is found that the spin-polarization degree of photoelectron fluxes from fullerene anions can reach large values, including a nearly complete polarization, at/in specific values/domains of the photoelectron momentum. This is shown to correlate with an inherent feature of photoionization of fullerenes, the abundance of resonances, known as confinement resonances, in their photodetachment spectra owing to a large empty space inside fullerenes. Moreover, the results obtained can serve as a touchstone for future studies of the phenomenon by more rigorous theories and/or experiments to reveal the significance of interactions omitted in the present study.