Table of contents

The presence of hematite (Fe₂O₃) clusters at low coverage on titanium dioxide (TiO₂) surface has been observed to enhance photocatalytic activity, while excess loading of hematite is detrimental. We conduct a comprehensive density functional theory study of Fe₂O₃ clusters adsorbed on the anatase TiO₂ (101) surface to investigate the effect of Fe₂O₃ on TiO₂. Our study shows that TiO₂ exhibits improved photocatalytic properties with hematite clusters at low coverage, as evidenced by a systematic study conducted by increasing the number of cluster adsorbates. The adsorption of the clusters generates impurity states in the band gap improving light absorption and consequently affecting the charge transfer dynamics. Furthermore, the presence of hematite clusters enhances the activity of TiO₂ in the hydrogen evolution reaction. The Fe valence mixing present in some clusters leads to a significant increase in H₂ evolution rate compared with the fixed +3 valence of Fe in hematite. We also investigate the effect of oxygen defects and find extensive modifications in the electronic properties and local magnetism of the TiO₂ -Fe₂O₃ system, demonstrating the wide-ranging effect of oxygen defects in the combined system.

Cell-matrix adhesions connect the cytoskeleton to the extracellular environment and are essential for maintaining the integrity of tissue and whole organisms. Remarkably, cell adhesions can adapt their size and composition to an applied force such that their size and strength increases proportionally to the load. Mathematical models for the clutch-like force transmission at adhesions are frequently based on the assumption that mechanical load is applied tangentially to the adhesion plane. Recently, we suggested a molecular mechanism that can explain adhesion growth under load for planar cell adhesions. The mechanism is based on conformation changes of adhesion molecules that are dynamically exchanged with a reservoir. Tangential loading drives the occupation of some states out of equilibrium, which for thermodynamic reasons, leads to the association of further molecules with the cluster, which we refer to as self-stabilization. Here, we generalize this model to forces that pull at an oblique angle to the plane supporting the cell, and examine if this idealized model also predicts self-stabilization. We also allow for a variable distance between the parallel planes representing cytoskeletal F-actin and transmembrane integrins. Simulation results demonstrate that the binding mechanism and the geometry of the cluster have a strong influence on the response of adhesion clusters to force. For oblique angles smaller than about 40^∘, we observe a growth of the adhesion site under force. However this self-stabilization is reduced as the angle between the force and substrate plane increases, with vanishing self-stabilization for normal pulling. Overall, these results highlight the fundamental difference between the assumption of pulling and shearing forces in commonly used models of cell adhesion.

This paper explores yttrium and copper co-doped cobalt ferrite [Co_1−xCu_xFe_1.85Y_0.15O₄] synthesized via the sol–gel auto-combustion route (0.0 ⩽ x ⩽ 0.08). Investigating the impact of co-dopants on CoFe₂O₄, the study reveals altered cation distribution affecting the structure, multiferroic, and electrical properties. X-ray diffraction studies show nanocrystalline co-doped cobalt ferrites with lattice expansion and smaller grains due to Cu–Y co-doping. Fourier transform infrared spectroscopy confirms inverse spinel family classification with tetrahedral lattice shrinkage. Field emission scanning electron microscopy indicates a grain size of approximately 0.12 μm. Ferroelectric analysis reveals a peak saturation polarization of 23.42 μC cm⁻² for 8% copper doping, attributed to increased Fe³⁺ ions at tetrahedral sites. Saturation magnetization peaks at 54.4706 emu g⁻¹ for 2% Cu²⁺ ion substitution [Co_0.98Cu_0.02Fe_1.85Y_0.15O₄] and decreases to 37.09 emu g⁻¹ for 4% Cu substitution due to irregular iron atom distribution at tetrahedral sites. Dielectric studies uncover Maxwell–Wagner polarization and high resistance in grain and grain boundaries using impedance spectroscopy. Fabricated hydroelectric cells exhibit improved ionic diffusion, suggesting their use in potential hydroelectric cell applications.

We investigate the noise in spin transport through a single quantum dot (QD) tunnel coupled to ferromagnetic (FM) electrodes with noncollinear magnetizations. Based on a spin-resolved quantum master equation, auto- and cross-correlations of spin-resolved currents are analyzed to reveal the underlying spin transport dynamics and characteristics for various polarizations. We find the currents of majority and minority spins could be strongly autocorrelated despite uncorrelated charge transfer. The interplay between tunnel coupling and the Coulomb interaction gives rise to an exchange magnetic field, leading to the precession of the accumulated spin in the QD. It strongly suppresses the bunching of spin tunneling events and results in a unique double-peak structure in the noise of the net spin current. The spin autocorrelation is found to be susceptible to magnetization alignments, which may serve as a sensitive tool to measure the magnetization directions between the FM electrodes.

We theoretically study the crossed Andreev reflection (CAR) of the normal metal-superconductor-normal metal (NSN) heterojunction based on Kekulé-Y patterned graphene with two doping types, i.e. nSn and nSp configurations. It is found that the enhanced CAR is more likely to occur in the nSp junction rather than the nSn junction. To be concrete, the almost perfect CAR occurs in a large range of incident angle in the single Dirac cone phase when the incident energy is inside the gap of the nonlinear band. Furthermore, the roles of the length of superconductor and pseudospin-valley coupling on conductance are also evaluated.

Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a significant number of degrees-of-freedom for the design of materials with defined physical properties. In this context, a priori knowledge of the electronic, vibrational and optical properties provided by modern ab initio simulation methods can act as a valuable guide for the design of novel synthetic carbon-based building blocks. Using density functional theory, we performed simulations of the electronic properties of armchair-edged graphene nanoribbons (AGNR) with a bisecting 4–8 ring defect line. We show that the electronic structures of the defective nanoribbons of increasing width can be classified into three distinct families of semiconductors, similar to the case of pristine AGNR. In contrast to the latter, we find that every third nanoribbon is a zero-gap semiconductor with Dirac-type crossing of linear bands at the Fermi energy. By employing tight-binding models including interactions up to third-nearest neighbors, we show that the family behavior, the formation of direct and indirect band gaps and of linear band crossings in the defective nanoribbons is rooted in the electronic properties of the individual nanoribbon halves on either side of the defect lines, and can be effectively through introduction of additional 'interhalf' coupling terms.

Identifying topological phases for a strongly correlated theory remains a non-trivial task, as defining order parameters, such as Berry phases, is not straightforward. Quantum information theory is capable of identifying topological phases for a theory that exhibits quantum phase transition with a suitable definition of order parameters that are related to different entanglement measures for the system. In this work, we study entanglement entropy for a coupled SSH model, both in the presence and absence of Hubbard interaction and at varying interaction strengths. For the free theory, edge entanglement acts as an order parameter, which is supported by analytic calculations and numerical (DMRG) studies. We calculate the symmetry-resolved entanglement and demonstrate the equipartition of entanglement for this model which itself acts as an order parameter when calculated for the edge modes. As the DMRG calculation allows one to go beyond the free theory, we study the entanglement structure of the edge modes in the presence of on-site Hubbard interaction for the same model. A sudden reduction of edge entanglement is obtained as interaction is switched on. The explanation for this lies in the change in the size of the degenerate subspaces in the presence and absence of interaction. We also study the signature of entanglement when the interaction strength becomes extremely strong and demonstrate that the edge entanglement remains protected. In this limit, the energy eigenstates essentially become a tensor product state, implying zero entanglement. However, a remnant entropy survives in the non-trivial topological phase, which is exactly due to the entanglement of the edge modes.

The recently-discovered high-entropy oxides (HEO's) offer a paradoxical combination of crystalline arrangement and high disorder. They differ qualitatively from established paradigms for disordered solids such as glasses and alloys. In these latter systems, it is well known that disorder induces localised vibrational excitations. In this article, we explore the possibility of disorder-induced localisation in Mg_0.2Co_0.2Ni_0.2Cu_0.2Zn_0.2O, the prototypical HEO with rock-salt structure. To describe phononic excitations, we model the interatomic potentials for the cation–oxygen interactions by fitting to the physical properties of the parent binary oxides. We validate our model against the experimentally determined crystal structure and optical conductivity. The resulting phonon spectrum shows wave-like propagating modes at low energies and localised modes at high energies. Localisation is reflected in signatures such as participation ratio and correlation amplitude. Finally, we argue that mass disorder can be increased to enhance localisation. We consider a hypothetical material, high-entropy telluride-oxide, where tellurium atoms are admixed into the anion sublattice. This shows a larger localised fraction, with additional localised modes appearing in the middle of the spectrum. Our results demonstrate that HEO's are a promising platform to study Anderson localisation of phonons.

Interfacing magnetism with superconductivity gives rise to a wonderful playground for intertwining key degrees of freedom: Cooper pairs, spin, charge, and spin–orbit interaction, from which emerge a wealth of exciting phenomena, fundamental in the nascent field of superconducting spinorbitronics and topological quantum technologies. Magnetic exchange interactions (MEIs), being isotropic or chiral such as the Dzyaloshinskii–Moriya interactions, are vital in establishing the magnetic behavior at these interfaces as well as in dictating not only complex transport phenomena, but also the manifestation of topologically trivial or non-trivial objects. Here, we propose a methodology enabling the extraction of the tensor of MEI from electronic structure simulations accounting for superconductivity. We apply our scheme to the case of a Mn layer deposited on Nb(110) surface and explore proximity-induced impact on the MEI. The latter are weakly modified by a realistic electron-phonon coupling. However, tuning the superconducting order parameter, we unveil potential change of the magnetic order accompanied with chirality switching, as induced by the interplay of spin-orbit interaction and Cooper pairing. Owing to its simple formulation, our methodology can be readily implemented in state-of-the-art frameworks capable of tackling superconductivity and magnetism. We thus foresee implications in the simulations and prediction of topological superconducting bits as well as of cryogenic superconducting hybrid devices involving magnetic units.

Here, we report the influence of Jahn–Teller active Cu substitution on the charge-ordering (CO) characteristics of one of the well-known manganite Pr_0.45Sr_0.55MnO₃ (S55) with a distorted tetragonal structure. Magnetization studies unveil a complex magnetic phase diagram for S55, showing distinct temperature ranges corresponding to various magnetic phases: a ferromagnetic phase dominated by the Double Exchange interaction with T_C ∼ 220.5 K, an antiferromagnetic phase below T_N ∼ 207.6 K induced by CO with a transition temperature of T_CO ∼ 210 K consistent with the specific heat C_P(T) data, and a mixed phase in the range T_N < T < T_CO due to the competitive interplay of these two interactions. Dilute substitution of Cu at the Mn B-sites disrupts the robust charge-ordered state, leading to enhanced ferrimagnetic order with T_FN ∼273 K and significant magnetocrystalline anisotropy as confirmed by ferromagnetic resonance (FMR) studies. The Cu-substituted system displays a distinct cationic distribution compared to the pristine S55, contributing to its diverse magnetic structure. Our findings also reveal the irreversible metamagnetic transition (H_T-Max ∼ 8.85 kOe at 180 K) associated with the CO phenomena in S55 and the first-order nature of the phase transition across T_CO. The magnetic heat capacity critical analysis (C_Mag=A (T − T_N)^−α) yields the exponent, α= 0.097 (0.154) in the region T > T_N (T < T_N) consistent with the magnetic structure. The temperature dependence of FMR resonance field ΔH_Res(T), peak-to-peak width H_PP(T), and Gilbert damping factor α_G(T) show clear anomalies across the magnetic transitions signifying the important role of admixtured (3+/4+) electronic state of Mn. Additionally, a strong correlation between the FMR α_G(T) and switchable magnetic entropy change (ΔS_Max∼ −8/+ 3 J kg⁻¹ K⁻¹ for ΔH= 90 kOe) has also been established in S55.