Programmable Ferroelectricity in Hf0.5Zr0.5O2 Enabled by Oxygen Defect Engineering.

Ferroelectricity, especially the Si-compatible type recently observed in hafnia-based materials, is technologically useful for modern memory and logic applications, but it is challenging to differentiate intrinsic ferroelectric polarization from the polar phase and oxygen vacancy. Here, we report electrically controllable ferroelectricity in a Hf0.5Zr0.5O2-based heterostructure with Sr-doped LaMnO3, a mixed ionic-electronic conductor, as an electrode. Electrically reversible extraction and insertion of an oxygen vacancy into Hf0.5Zr0.5O2 are macroscopically characterized and atomically imaged in situ. Utilizing this reversible process, we achieved multilevel polarization states modulated by the electric field. Our study demonstrates the usefulness of the mixed conductor to repair, create, manipulate, and utilize advanced ferroelectric functionality. Furthermore, the programmed ferroelectric heterostructures with Si-compatible doped hafnia are desirable for the development of future ferroelectric electronics.

Ferroelastic Twin-Wall-Mediated Ferroelectriclike Behavior and Bulk Photovoltaic Effect in SrTiO_{3}.

Ferroelastic twin walls in nonpolar materials can give rise to a spontaneous polarization due to symmetry breaking. Nevertheless, the bistable polarity of twin walls and its reversal have not yet been demonstrated. Here, we report that the polarity of SrTiO_{3} twin walls can be switched by an ultralow strain gradient. Using first-principles-based machine-learning potential, we demonstrate that the twin walls can be deterministically rotated and realigned in specific directions under the strain gradient, which breaks the inversion symmetry of a sequence of walls and leads to a macroscopic polarization. The system can maintain polarity even after the constraint is removed. As a result, the polarization of twin walls can exhibit a ferroelectriclike hysteresis loop upon cyclic bending, namely flexoferroelectricity. Finally, we propose a scheme to experimentally detect the polarity of the twin wall by measuring the bulk photovoltaic responses. Our findings suggest a twin-wall-mediated flexoferroelectricity in SrTiO_{3}, which could be potentially exploited as functional elements in nanoelectronic devices design.

Photoinduced Phase Transition in Infinite-Layer Nickelates.

The quantum phase transition caused by regulating the electronic correlation in strongly correlated quantum materials has been a research hotspot in condensed matter science. Herein, a photon-induced quantum phase transition from the Kondo-Mott insulating state to the low temperature metallic one accompanying with the magnetoresistance changing from negative to positive in the infinite-layer NdNiO2 films is reported, where the antiferromagnetic coupling among the Ni1+ localized spins and the Kondo effect are effectively suppressed by manipulating the correlation of Ni-3d and Nd-5d electrons under the photoirradiation. Moreover, the critical temperature Tc of the superconducting-like transition exhibits a dome-shaped evolution with the maximum up to ≈42 K, and the electrons dominate the transport process proved by the Hall effect measurements. These findings not only make the photoinduction a promising way to control the quantum phase transition by manipulating the electronic correlation in Mott-like insulators, but also shed some light on the possibility of the superconducting in electron-doped nickelates.

Unified Model to Predict gRNA Efficiency across Diverse Cell Lines and CRISPR-Cas9 Systems.

Computationally predicting the efficiency of a guide RNA (gRNA) from its sequence is crucial to designing the CRISPR-Cas9 system. Currently, machine learning (ML)-based models are widely used for such predictions. However, these ML models often show performance imbalance when applied to multiple data sets from diverse sources, hindering the practical utilization of these tools. To address this issue, we propose a Michaelis-Menten theoretical framework that integrates information from multiple data sets. We demonstrate that the binding free energy can serve as a useful invariant that bridges the data from different experimental setups. Building upon this framework, we develop a new ML model called Uni-deepSG. This model exhibits broad applicability on 27 data sets with different cell types, Cas9 variants, and gRNA designs. Our work confirms the existence of a generalized model for predicting gRNA efficiency and lays the theoretical groundwork necessary to finalize such a model.

Modified angular spectrum algorithm for the propagation of partially coherent beams in optical systems.

A modified angular spectrum algorithm is presented for the diffraction calculation of partially coherent beams propagating in optical systems. The proposed algorithm can directly calculate the cross-spectral density of partially coherent beams at each surface of the optical system and possesses much higher computational efficiency for low coherent beams compared with that of the common modal expansion methods. Then, a Gaussian-Schell model beam propagating in a double-lens array homogenizer system is introduced to carry out a numerical simulation. Results show that the proposed algorithm can obtain an identical intensity distribution as the selected modal expansion method but with a much higher speed, thus verifying its accuracy and high efficiency. However, it's worth noting that the proposed algorithm is only suitable to the optical systems in which the partially coherent beams and optical components have no coupling effects in the x and y directions and can be dealt with individually.

Colossal Room-Temperature Ferroelectric Polarizations in SrTiO3/SrRuO3 Superlattices Induced by Oxygen Vacancies.

Artificial superlattices have demonstrated many unique phenomena not found in bulk materials. For this investigation, SrTiO3/SrRuO3 paraelectric/metallic superlattices with various stacking periods were synthesized via pulsed laser deposition. A robust room-temperature ferroelectric polarization (∼46 µC/cm2) was found in the superlattices with 2 unit cell (u.c.) thick SrRuO3 layers, despite the fact that neither SrTiO3 nor SrRuO3 is inherently ferroelectric. Results obtained from atomically resolved elemental mapping and X-ray photoelectron spectroscopy verified that oxygen vacancies accumulated at the SrTiO3/SrRuO3 interfaces, causing lattice distortions and increased tetragonality (c/a). The observed ferroelectric responses can be mainly attributed to the broken spatial inversion symmetry induced by the ordered distribution of oxygen vacancies at the SrTiO3/SrRuO3 interfaces, coupled with the triggering of external electric field. The resulting polarization mechanism induced by oxygen vacancies suggests viable ways for improving the electrical properties of ferroelectric materials, with the goal of expanding the functionality of a range of electronic devices.

Discovery of Robust Ferroelectricity in 2D Defective Semiconductor α-Ga2 Se3.

2D ferroelectrics with robust polar order in the atomic-scale thickness at room temperature are needed to miniaturize ferroelectric devices and tackle challenges imposed by traditional ferroelectrics. These materials usually have polar point group structure regarding as a prerequisite of ferroelectricity. Yet, to introduce polar structure into otherwise nonpolar 2D materials for producing ferroelectricity remains a challenge. Here, by combining first-principles calculations and experimental studies, it is reported that the native Ga vacancy-defects located in the asymmetrical sites in cubic defective semiconductor α-Ga2 Se3 can induce polar structure. Meanwhile, the induced polarization can be switched in a moderate energy barrier. The switched polarization is observed in 2D α-Ga2 Se3 nanoflakes of ≈4 nm with a high switching temperature up to 450 K. Such polarization switching could arise from the displacement of Ga vacancy between neighboring asymmetrical sites by applying an electric field. This work removes the point group limit for ferroelectricity, expanding the range of 2D ferroelectrics into the native defective semiconductors.

Multifunctional Modulation of High-Performance Znx Fe3-x O4 Nanoparticles by Precisely Tuning the Zinc Doping Content.

The possibility to precisely control important properties of nanoparticles (NPs) such as their size, morphology, surface charge, or doping content is crucial for enhancing the performance of existing solutions beyond the state-of-the-art and for enabling novel applications. In this work, custom-tailored Znx Fe3- x O4 NPs are synthesized at different Zn doping concentrations to augment and expand their usefulness for high-performance applications in nanomedicine. By precisely increasing the Zn2+ content in the range of 0 ≤ x ≤ 2.0, the discussed NPs can sequentially acquire valuable properties enabling magnetic resonance imaging, near-infrared (NIR) photothermal effects, NIR photocatalytic and photoelectric effects, depending on the variation of substitution position of the Zn2+ in the magnetite structure and the emergence of a ZnO/ZnFe2 O4 heterostructure at high doping concentrations. The presented work demonstrates and explainsa facile route for the synthesis and modulation of multifunctional nanomaterials with manifold roles in disease diagnostics and therapy, and provides helpful guidance in designing divalent transition metal ion-doped nanomaterials.

Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO_{2}.

Superconducting nickelates appear to be difficult to synthesize. Since the chemical reduction of ABO_{3} [rare earth (A), transition metal (B)] with CaH_{2} may result in both ABO_{2} and ABO_{2}H, we calculate the topotactic H binding energy by density functional theory (DFT). We find intercalating H to be energetically favorable for LaNiO_{2} but not for Sr-doped NdNiO_{2}. This has dramatic consequences for the electronic structure as determined by DFT+dynamical mean field theory: that of 3d^{9} LaNiO_{2} is similar to (doped) cuprates, 3d^{8} LaNiO_{2}H is a two-orbital Mott insulator. Topotactic H might hence explain why some nickelates are superconducting and others are not.

Emergent Magnetic State in (111)-Oriented Quasi-Two-Dimensional Spinel Oxides.

We report on the emergent magnetic state of (111)-oriented CoCr2O4 ultrathin films sandwiched between Al2O3 spacer layers in a quantum confined geometry. At the two-dimensional crossover, polarized neutron reflectometry reveals an anomalous enhancement of the total magnetization compared to the bulk value. Synchrotron X-ray magnetic circular dichroism measurements demonstrate the appearance of a long-range ferromagnetic ordering of spins on both Co and Cr sublattices. Brillouin function analyses and ab-initio density functional theory calculations further corroborate that the observed phenomena are due to the strongly altered magnetic frustration invoked by quantum confinement effects, manifested by the onset of a Yafet-Kittel-type ordering as the magnetic ground state in the ultrathin limit, which is unattainable in the bulk.

Identification of differentially expressed genes and signaling pathways using bioinformatics in interstitial lung disease due to tyrosine kinase inhibitors targeting the epidermal growth factor receptor.

Interstitial lung disease (ILD) is a rare but lethal adverse effect of epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors (TKIs) treatment. The specific mechanism of this disease is not fully understood. To systematically analyze genes associated with EGFR-TKI induced ILD, gene data of EGFR-TKI induced ILD were extracted initially using text mining, and then the intersection between genes from text mining and Gene Expression Omnibus (GEO) dataset was taken for further protein-protein interaction (PPI) analysis using String-bd database. Go ontology (GO) and pathway enrichment analysis was also conducted based on Database of Annotation, Visualization and Integrated Discovery (DAVID) platform. The PPI network generated by STRING was visualized by Cytoscape, and the topology scores, functional regions and gene annotations were analyzed using plugins of CytoNCA, molecular complex detection (MCODE) and ClueGo. 37 genes were identified as EGFR-TKI induced ILD related. Gene enrichment analysis yield 18 enriched GO terms and 12 associated pathways. A PPI network that included 199 interactions for a total of 35 genes was constructed. Ten genes were selected as hub genes using CytoNCA plugin, and four highly connected clusters were identified using MCODE plugin. GO and pathway annotation analysis for the cluster one revealed that five genes were associated with either response to dexamethasone or with lung fibrosis, including CTGF, CCL2, IGF1, EGFR and ICAM1. Our data might be useful to reveal the pathological mechanisms of EGFR-TKI induced ILD and provide evidence for the diagnosis and treatment in the future.

Spin Direction-Controlled Electronic Band Structure in Two-Dimensional Ferromagnetic CrI3.

Manipulating physical properties using the spin degree of freedom constitutes a major part of modern condensed matter physics and is a key aspect for spintronics devices. Using the newly discovered two-dimensional van der Waals ferromagnetic CrI3 as a prototype material, we theoretically demonstrated a giant magneto band-structure (GMB) effect whereby a change of magnetization direction significantly modifies the electronic band structure. Our density functional theory calculations and model analysis reveal that rotating the magnetic moment of CrI3 from out-of-plane to in-plane causes a direct-to-indirect bandgap transition, inducing a magnetic field controlled photoluminescence. Moreover, our results show a significant change of Fermi surface with different magnetization directions, giving rise to giant anisotropic magnetoresistance. Additionally, the spin reorientation is found to modify the topological states. Given that a variety of properties are determined by band structures, our predicted GMB effect in CrI3 opens a new paradigm for spintronics applications.

Topological Phase Transition with Nanoscale Inhomogeneity in (Bi1- xIn x)2Se3.

Topological insulators are a class of band insulators with nontrivial topology, a result of band inversion due to the strong spin-orbit coupling. The transition between topological and normal insulator can be realized by tuning the spin-orbit coupling strength and has been observed experimentally. However, the impact of chemical disorders on the topological phase transition was not addressed in previous studies. Herein, we report a systematic scanning tunneling microscopy/spectroscopy and first-principles study of the topological phase transition in single crystals of In-doped Bi2Se3. Surprisingly, no band gap closure was observed across the transition. Furthermore, our spectroscopic-imaging results reveal that In defects are extremely effective "suppressors" of the band inversion, which leads to microscopic phase separation of topological-insulator-like and normal-insulator-like nano regions across the "transition". The observed topological electronic inhomogeneity demonstrates the significant impact of chemical disorders in topological materials, shedding new light on the fundamental understanding of topological phase transition.

[Distribution of peripheral blood lymphocyte subsets in 826 healthy children aged 0-6 years].

OBJECTIVE: To study the distribution of peripheral blood lymphocyte subsets in healthy children aged 0-6 years. METHODS: A total of 826 healthy Han children aged 0-6 years were recruited. According to their age, the children were divided into four groups: newborn, infant, toddler and preschool. Their peripheral blood samples were collected to measure the percentages of lymphocyte subsets by flow cytometry. RESULTS: There were significant differences in the percentages of CD3+ T cells, CD3+CD4+ T cells and CD3-CD19+ B cells and the CD4+/CD8+ ratio between boys and girls (P<0.05). The girls had a lower percentage of CD3-CD19+ B cells, higher percentages of CD3+ T cells and CD3+CD4+ T cells and a higher CD4+/CD8+ ratio than the boys. The newborn group had the highest percentages of CD3+ T cells and CD3+CD4+ T cells and the highest CD4+/CD8+ ratio (P<0.05). The percentage of CD3+CD4+ T cells and the CD4+/CD8+ ratio gradually decreased with age and the preschool group had the lowest values (P<0.05). The newborn group had the lowest percentages of CD3-CD19+ B cells and CD3-CD16+CD56+ NK cells (P<0.05). The percentage of CD3-CD16+CD56+ NK cells gradually increased with age and the preschool group had the highest percentage (P<0.05). The percentage of CD3-CD19+ B cells reached the peak in the toddler period and then decreased with age (P<0.05). The preschool group had the highest percentage of CD3+CD8+ T cells (P<0.05). The variation trend of distribution of lymphocyte subsets in boys from different age groups was consistent with that in children from different age groups. For girls, the newborn group had the highest percentage of CD3+CD4+ T cells and CD4+/CD8+ ratio (P<0.05). CONCLUSIONS: The distribution of peripheral blood lymphocyte subsets in healthy children is significantly different across ages and sexes. Therefore, the reference values should be established according to age and sex.

Coexistence of piezoelectricity and magnetism in two-dimensional vanadium dichalcogenides.

Akin to three dimensional (3D) multiferroics, two dimensional (2D) piezoelectric materials with intrinsic magnetic properties are promising applications in nanoscale spintronic devices. In this study, 2D magnetic transition metal dichalcogenides (VS2, VSe2, and Janus-VSSe) have been investigated by the first principles method for their structural, magnetic, electronic, and piezoelectric properties. H type Janus-VSSe has been shown to be more stable than the T type, and dynamically stable through phonon frequency analysis. Our calculations show that H type Janus-VSSe is not only a magnetic semiconductor but also exhibits appreciable in-plane and vertical piezoelectricity. Additionally, H type VS2 and VSe2 also show high in-plane piezoelectricity. The calculated values of in-plane piezoelectricity for these magnetic materials are higher than traditional 3D piezoelectric materials such as α-quartz. The coexistence of magnetism and piezoelectricity in H type VS2, Janus-VSSe, and VSe2 makes them promising piezoelectric materials in nanoscale spin devices.

Quantum Anomalous Hall State in Ferromagnetic SrRuO_{3} (111) Bilayers.

SrRuO_{3} heterostructures grown in the (111) direction are a rare example of thin film ferromagnets. By means of density functional theory plus dynamical mean field theory we show that the half-metallic ferromagnetic state with an ordered magnetic moment of 2 µ_{B}/Ru survives the ultimate dimensional confinement down to a bilayer, even at elevated temperatures of 500 K. In the minority channel, the spin-orbit coupling opens a gap at the linear band crossing corresponding to 3/4 filling of the t_{2g} shell. We predict that the emergent phase is Haldane's quantum anomalous Hall state with Chern number C=1, without an external magnetic field or magnetic impurities.

Coumarin-Based Fluorescent Probe for Hypochlorites and Real Application in Tap Water.

Taking advantages of both the oxidation property of hypochlorite and different coordination properties of Cu+ and Cu2+ ions, we developed a new fluorescent probe for hypochlorite anion, namely, compound C1. In the presence of ClO-, the sensing system displayed extraordinary fluorescence quenching, which was beneficial to the production of a high signal output during detection process. By virtue of its special oxidation property, the probe displayed high selectivity for ClO- over other anions. Moreover, this novel sensing system could be used for the analysis of ClO- levels in tap water and potentially in environmental samples.

Tailoring the structure and thermoelectric properties of BaTiO3via Eu2+ substitution.

A series of Ba1-xEuxTiO3-δ (0.1 ≤ x ≤ 0.9) phases with ∼40 nm particle size were synthesized via a Pechini method followed by annealing and sintering under a reducing atmosphere. The effects of Eu2+ substitution on the BaTiO3 crystal structure and the thermoelectric transport properties were systematically investigated. According to synchrotron X-ray diffraction data only cubic perovskite structures were observed. On the local scale below about 20 Å (equal to ∼5 unit cells) deviations from the cubic structure model (Pm3[combining macron]m) were detected by evaluation of the pair distribution function (PDF). These deviations cannot be explained by a simple symmetry breaking model like in EuTiO3-δ. The best fit was achieved in the space group Amm2 allowing for a movement of Ti and Ba/Eu along 〈110〉 of the parent unit cell as observed for BaTiO3. Density functional calculations delivered an insight into the electronic structure of Ba1-xEuxTiO3-δ. From the obtained density of states a significant reduction of the band gap by the presence of filled Eu2+ 4f states at the top of the valence band was observed. The physical property measurements revealed that barium-europium titanates exhibit n-type semiconducting behavior and at high temperature the electrical conductivity strongly depended on the Eu2+ content. Activation energies calculated from the electrical conductivity and Seebeck coefficient data indicate that at high temperatures (800 K < T < 1123 K) the conduction mechanism of Ba1-xEuxTiO3-δ (0.1 ≤ x ≤ 0.9) is a polaron hopping when 0 < x ≤ 0.6 and is a thermally activated process when 0.6 < x < 1. Besides, the thermal conductivity increases with increasing Eu2+ concentration. Due to a remarkable improvement of the power factor, Ba0.1Eu0.9TiO3-δ showed a ZT value of 0.24 at 1123 K.

Anisotropic two-dimensional electron gas at SrTiO3(110).

Two-dimensional electron gases (2DEGs) at oxide heterostructures are attracting considerable attention, as these might one day substitute conventional semiconductors at least for some functionalities. Here we present a minimal setup for such a 2DEG--the SrTiO3(110)-(4 × 1) surface, natively terminated with one monolayer of tetrahedrally coordinated titania. Oxygen vacancies induced by synchrotron radiation migrate underneath this overlayer; this leads to a confining potential and electron doping such that a 2DEG develops. Our angle-resolved photoemission spectroscopy and theoretical results show that confinement along (110) is strikingly different from the (001) crystal orientation. In particular, the quantized subbands show a surprising "semiheavy" band, in contrast with the analog in the bulk, and a high electronic anisotropy. This anisotropy and even the effective mass of the (110) 2DEG is tunable by doping, offering a high flexibility to engineer the properties of this system.

Carbamodithioate-based fluorescent chemosensor for Hg(II): a staged response approach and investigation into the sensing mechanism.

Carbamodithioate-based compound C1 was designed and synthesized as a new fluorescent probe for Hg2+ ions. Upon the addition of Hg2+ ions, it displayed a rare staged response: the emission spectra of C1 first showed an apparent red-shift, followed by a dramatic decrease. To investigate the sensing mechanism, control compounds C2 with the same phenanthroimidazole unit and C3 with the same carbamodithioate functionality were synthesized. On comparison, the first step sensing process was ascribed to decreasing photoinduced electron transfer on the coordination of Hg2+ with the lone pair electrons of the nitrogen atom on the phenanthroimidazole ring. The affinity of Hg2+ and the carbamodithioate unit with four sulfur atoms then induced changes in intramolecular charge transfer efficiency and the second step fluorescent response.