Search Results (271)

The electronic and magnetic properties of lanthanide-doped GaN monolayers (Ln = La, Pr, Nd, Pm, Eu, and Gd) have been systematically investigated using density functional theory within the GGA-PBE approximation. Our results demonstrate that all Ln dopants except La introduce spin polarization and half-semiconductor behavior into the GaN monolayer. The observed magnetism primarily arises from unpaired 4f electrons, yielding magnetic moments of 2.0, 3.0, 4.0, 6.0, and 7.0 μ_B for Pr, Nd, Pm, Eu, and Gd, respectively. While La-, Pr-, and Gd-doped systems retain the indirect band gap characteristic of pristine GaN, an indirect-to-direct band gap transition occurs under biaxial tensile strains exceeding 2%. In contrast, Nd, Pm, and Eu doping directly induce a direct band gap without applied strain. Notably, under 6% tensile strain, the Pm- and Eu-GaN systems exhibit half-metallic and metallic properties, respectively. These tunable electronic and magnetic properties suggest that Ln doping offers a promising strategy for designing functional two-dimensional GaN-based electronic and spintronic devices. Full article

Spintronics, an interdisciplinary field merging magnetism and electronics, has attracted considerable interest due to its potential to transform data storage, logic devices, and emerging quantum technologies. Among the materials explored for spintronic applications, metal oxide nanostructures synthesized via sol–gel methods offer a unique combination of low-cost processing, structural tunability, and defect-mediated magnetic control. This comprehensive review presents a critical overview of recent advances in sol–gel-derived magnetic oxides, such as Co-doped ZnO, La_1−xSr_xMnO₃, Fe₃O₄, NiFe₂O₄, and transition-metal-doped TiO₂, with emphasis on synthesis strategies, the dopant distribution, and room-temperature ferromagnetic behavior. Key spintronic functionalities, including magnetoresistance, spin polarization, and magnetodielectric effects, are systematically examined. Importantly, this review differentiates itself from the prior literature by explicitly connecting sol–gel chemistry parameters to spin-dependent properties and by offering a comparative analysis of multiple oxide systems. Critical challenges such as phase purity, reproducibility, and defect control are also addressed. This paper concludes by outlining future research directions, including green synthesis, the integration with 2D materials, and machine-learning-assisted optimization. Overall, this work bridges sol–gel synthesis and spintronic material design, offering a roadmap for advancing next-generation oxide-based spintronic devices. Full article

Magnetic tunnel junctions (MTJs) are pivotal for spintronic applications such as magneto resistive memory and sensors. Two-dimensional van der Waals heterostructures offer a promising platform for miniaturizing MTJs while enabling the twist-angle engineering of their properties. Here, we investigate the impact of twisting the insulating barrier layer on the performance of a van der Waals MTJ with the structure graphene/1T-VSe₂/h-BN/1T-VSe₂/graphene, where 1T-VSe₂ serves as the ferromagnetic electrodes and the monolayer h-BN acts as the tunnel barrier. Using first-principles calculations based on density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) formalism, we systematically calculate the spin-dependent transport properties for 18 distinct rotational alignments of the h-BN layer (0° to 172.4°). Our results reveal that the tunneling magnetoresistance (TMR) ratio exhibits dramatic, rotation-dependent variations, ranging from 2328% to 24,608%. The maximum TMR occurs near 52.4°. An analysis shows that the twist angle modifies the d-orbital electronic states of interfacial V atoms in the 1T-VSe₂ layers and alters the spin polarization at the Fermi level, thereby governing the spin-dependent transmission through the barrier. This demonstrates that rotational manipulation of the h-BN layer provides an effective means to engineer the TMR and performance of van der Waals MTJs. Full article

Surface functionalization is key for tuning the electronic and magnetic properties essential in spintronics, yet its impact on chromium-based MXenes (Cr₃C₂T₂) is not fully understood. Using spin-polarized DFT+U, this study investigates how O, F, and OH groups modify the magnetic state, electronic structure, and Curie temperature. Functionalization dramatically changes magnetism: O termination gives ferromagnetism, while F and OH yield ferrimagnetism. Our results show surface functionalization effectively adjusts the Curie temperature, critical for spintronic materials. The electronic character is highly functional group dependent: pristine Cr₃C₂ is half-metallic, Cr₃C₂O₂ metallic, and Cr₃C₂F₂/Cr₃C₂(OH)₂ semiconducting with narrow gaps. Structures with dynamic stability are analyzed through phonon spectroscopy. These findings provide fundamental insights into controlling MXene properties via surface functionalization, guiding the design of next-generation spintronic materials. Full article

An altermagnet, characterized by its distinctive magnetic properties, may hold potential applications in diverse fields such as magnetic materials, spintronics, data storage, and quantum computing. As a prototypical altermagnet, RuO₂ exhibits spin polarization and demonstrates the advantageous characteristics of high electrical conductivity and low thermal conductivity. These exceptional properties endow it with considerable promise in the emerging field of thermal spintronics. We studied the electronic structure and thermoelectric properties of RuO₂; the constructed RuO₂/TiO₂/RuO₂ all-antiferromagnetic tunnel junction (AFMTJ) exhibited thermally induced magnetoresistance (TIMR), reaching a maximum TIMR of 1756% at a temperature gradient of 5 K. Compared with prior studies on RuO₂-based antiferromagnetic tunnel junctions, the novelty of this work lies in the thermally induced magnetoresistance based on its superior thermoelectric properties. In parallel structures, the spin-down current dominates the transmission spectrum, whereas in antiparallel structures, the spin-up current governs the transmission spectrum, underscoring the spin-polarized thermal transport. In addition, thermoelectric efficiency emphasizes the potential of RuO₂ to link antiferromagnetic robustness with ferromagnetic spin functionality. These findings promote the development of efficient spintronic devices and spin-based storage technology for waste heat recovery and emphasize the role of spin splitting in zero-magnetization systems. Full article

The structural, elastic, electronic, magnetic, and half-metallic properties of full-Heusler ${\mathrm{Fe}}_2$LiSi and ${\mathrm{Fe}}_2$LiGe compounds were investigated using first-principles calculations. Among the studied configurations, the cubic XA structures in the ferromagnetic state for both compounds are the most stable. They exhibit mechanical stability, elastic anisotropy, and ductility. Compared to ${\mathrm{Fe}}_2$LiGe, ${\mathrm{Fe}}_2$LiSi demonstrates higher stability, stronger anisotropy, greater brittleness, higher Debye and melting temperatures, and a smaller Grüneisen parameter. Both compounds exhibit metallic majority-spin channels and semiconducting minority-spin channels. At the equilibrium lattice constant, ${\mathrm{Fe}}_2$LiSi and ${\mathrm{Fe}}_2$LiGe exhibit half-metallic gaps of 0.141 eV and 0.179 eV, respectively. Both compounds exhibit 100% spin-polarization ratio in specific lattice constant ranges. The total magnetic moment per formula unit (3.000 ${\mu }_{\mathrm{B}}$) follows the generalized Slater–Pauling rule and depends on Fe atomic magnetic moments. These properties indicate that ${\mathrm{Fe}}_2$LiSi and ${\mathrm{Fe}}_2$LiGe hold promise for spintronic applications. Full article

Cr alloyed Cu exhibits puzzlingly high electrical conductivity compared with other 3d elements alloying. Here, we present a theoretical understanding based on standard electronic band structure calculations. The influence of local spin-polarization on electrical conductivity was first investigated. It is found that the non-magnetic calculation produces a high density of states peak at the Fermi level, and then it fails to explain the high electrical conductivity of Cu-Cr alloy. When spin polarization is taken into account, the density of states is significantly reduced, and the results are in good agreement with experimental measurements. Meanwhile, the calculation results can explain the increase in strength and also lead to some interesting deductions. Finally, a computational program is proposed to select a high electrical conductivity Cu alloy based on a simple calculation model. Full article

Calcite (CaCO₃), a widely used mineral in materials science and environmental engineering, exhibits excellent stability but has limited mechanical strength and a wide electronic band gap, restricting its broader functional applications. To address these limitations, we systematically investigated the effects of Fe(II) doping on the electronic and mechanical properties of calcite using density functional theory calculations. The results reveal that Fe atoms preferentially form a layered distribution within the lattice and significantly alter the electronic structure, notably reducing the band gap through the introduction of Fe 3d-derived states near the Fermi level. Concurrently, the incorporation of Fe strengthens the elastic constants and enhances the shear resistance, especially in directions aligned with the dopant layering. These improvements are attributed to the strong Fe-O bonding and localized lattice distortions. Furthermore, the interplay between the dopant distribution and magnetic ordering suggests that spin polarization could serve as a potential handle for property tuning. This study highlights Fe-doped calcite as a promising candidate for functional mineral-based materials and provides theoretical insights into the magnetic and structural design of carbonate systems. Full article

In recent years, it has been established that electron transport through a chiral system depends on spin. In several studies, it has further been established that charge polarization in proteins may affect their activity and, specifically, that this polarization is electron spin-dependent. Here, we review experimental methods that enable the spin dependence of protein polarizability to be recorded and describe results from several studies that indicate the importance of spin in controlling the reactivity of proteins. We conclude by suggesting why this spin dependence may be of importance and discussing how future studies might explore pathways within proteins by which polarizability affects protein reactive sites. Full article

This study employs density functional theory (DFT) simulations to systematically investigate the structural and optoelectronic modifications induced by the substitution of metal ions (Mg²⁺, Ca²⁺, Mn²⁺, Fe²⁺/³⁺, Co²⁺, and Ni²⁺) in kaolinite. First-principles calculations reveal distinct substitution behaviors: Na-Ni (II)-1 exhibits the lowest cell energy, indicating superior structural stability, while Na-Mn (II)-1 demonstrates the most favorable substitution energy (−5.44 eV). XRD simulations of divalent substitutions show a positive correlation between atomic number and diffraction intensity at 8.778° and 9.774°, suggesting a spectral marker for substitution detection. Electronic structure analysis identifies significant bandgap reduction, with Na-Fe (II)-4 achieving an ultranarrow gap of 1.014 eV, attributed to spin-polarized d-orbital contributions. X-ray absorption fine-structure (XAFS) simulations further reveal metal-specific bond elongation, with Fe³⁺ substitutions preserving near-pristine coordination distances. These findings establish a comprehensive framework linking metal substitution to structural distortion and optoelectronic response, providing theoretical insights for optimizing kaolinite-based material properties through computational feature extraction. Full article

By combining density functional theory with the non-equilibrium Green’s function method, we conducted a first-principles investigation of spin-dependent transport properties in a molecular device featuring a dynamic covalent chemical bridge connected to zigzag graphene nanoribbon electrodes. The effects of spin-filtering and spin-rectifying on the I–V characteristics are revealed and explained for the proposed molecular device. Interestingly, our results demonstrate that all three devices exhibit significant single-spin-filtering behavior in parallel (P) magnetization and dual-spin-filtering effects in antiparallel (AP) configurations, achieving nearly 100% spin-filtering efficiency. At the same time, from the I–V curves, we find that there is a weak negative differential resistance effect. Moreover, a high rectifying ratio is found for spin-up electron transport in AP magnetization, which is explained by the transmission spectrum and local density of state. The fundamental mechanisms governing these phenomena have been elucidated through a systematic analysis of spin-resolved transmission spectra and spin-polarized electron transport pathways. These results extend the design principles of spin-controlled molecular electronics beyond graphene-based systems, offering a universal strategy for manipulating spin-polarized currents through dynamic covalent interfaces. The nearly ideal spin-filtering efficiency and tunable rectification suggest potential applications in energy-efficient spintronic logic gates and non-volatile memory devices, while the methodology provides a framework for optimizing spin-dependent transport in hybrid organic–inorganic nanoarchitectures. Our findings suggest that such systems are promising candidates for future spintronic applications. Full article

The rational development of single-atom catalysts (SACs) for selective formic acid dehydrogenation (FAD) requires an atomic-scale understanding of metal–support interactions and electronic modulation. In this study, spin-polarized density functional theory (DFT) calculations were performed to systematically examine platinum-group SACs anchored on graphitic carbon nitride (g-C₃N₄). The findings reveal that Pd and Au SACs exhibit superior selectivity toward the dehydrogenation pathway, lowering the free energy barrier by 1.42 eV and 1.39 eV, respectively, compared to the competing dehydration route. Conversely, Rh SACs demonstrate limited selectivity due to nearly equivalent energy barriers for both reaction pathways. Stability assessments indicate robust metal–support interactions driven by d–p orbital hybridization, while a linear correlation is established between the d-band center position relative to the Fermi level and catalytic selectivity. Additionally, charge transfer (ranging from 0.029 to 0.467 e) substantially modulates the electronic structure of the active sites. These insights define a key electronic descriptor for SAC design and offer a mechanistic framework for optimizing selective hydrogen production. Full article

This study employed first-principles density functional theory (DFT) to systematically investigate the influence of oxygen (–O) functional groups on the structural, magnetic, and electronic properties of Janus MXene CrScC. Nine distinct CrScCO₂ configurations with varying oxygen adsorption sites were examined. All configurations exhibited robust ferromagnetic ordering, with total magnetic moments ranging from 1 to 3 μ_B, predominantly contributed by Cr atoms. Notably, the majority of the configurations exhibited half-metallic behavior, characterized by fully spin-polarized conduction channels and half-metallic gaps spanning 0.23–1.54 eV, with one configuration approaching a spin-gapless semiconductor characterized by a minimal bandgap (<0.1 eV). The ground-state configuration demonstrated strong performance, featuring a 100% spin polarization ratio and a wide half-metallic gap of 0.44 eV, indicating significant potential for spintronic applications. Phonon spectrum calculations confirmed the dynamic stability of the half-metallic ground-state structure, while binding energy analysis highlighted the enhanced stability of the oxygen-functionalized system compared to pristine CrScC. These results demonstrate that –O functional groups play a key role in modulating the magnetism and electronic properties of CrScC, offering versatility for various spintronic device applications. Full article

Ferrate (Fe(VI)), an emerging green oxidant and disinfectant in water treatment, faces challenges due to its limited reaction efficiency stemming from a highly electron-deficient state. To address this, we designed NiFe-Layered Double Hydroxides (NiFe-LDHs) with different spin states to enhance electron transfer efficiency in Fe(VI)-mediated advanced oxidation processes (AOPs). We hypothesized that fine-tuning the spin state of NiFe-LDHs could optimize the balance between adsorption capabilities and electronic structure regulation. Our experiments revealed that intermediate-spin NiFeLDH-1, with a magnetic moment of 0.67 μB, exhibited the best catalytic performance, achieving 100% phenol removal. The NiFeLDH-x/Fe(VI) system demonstrated a significant synergistic enhancement in degradation efficiency. In addition, NiFeLDH-1 showed excellent performance in stability and continuous flow experiments. This study unveils a novel correlation between spin polarization and catalytic efficiency, offering insights into the optimization of electrocatalysts for Fe(VI)-mediated AOPs. The findings suggest that spin state modulation is a promising strategy to enhance the electrocatalytic activity and stability of non-noble metal catalysts. Full article

We perform a comprehensive analysis of the correlated electronic structure reconstruction of the ferromagnetic CrSBr van der Waals (vdW) bulk crystal. Using generalized gradient approximation combined with dynamical mean-field theory, we show the minor role played by multi-orbital electron–electron interactions in semiconducting CrSBr. Our study is relevant to understanding the electronic structure within the ${Cr}^{3+}$ oxidation state with strongly spin-polarized $t_{2g}$ orbitals and should be applicable to other ferromagnetic vdW materials from bulk down to the low-dimensional limit. This work is relevant for understanding orbital and spin selectivity and its link to the memristor current–voltage characteristic of CrSBr for future neuromorphic computing. Full article