A correlated ferromagnetic polar metal by design.

Polar metals have recently garnered increasing interest because of their promising functionalities. Here we report the experimental realization of an intrinsic coexisting ferromagnetism, polar distortion and metallicity in quasi-two-dimensional Ca3Co3O8. This material crystallizes with alternating stacking of oxygen tetrahedral CoO4 monolayers and octahedral CoO6 bilayers. The ferromagnetic metallic state is confined within the quasi-two-dimensional CoO6 layers, and the broken inversion symmetry arises simultaneously from the Co displacements. The breaking of both spatial-inversion and time-reversal symmetries, along with their strong coupling, gives rise to an intrinsic magnetochiral anisotropy with exotic magnetic field-free non-reciprocal electrical resistivity. An extraordinarily robust topological Hall effect persists over a broad temperature-magnetic field phase space, arising from dipole-induced Rashba spin-orbit coupling. Our work not only provides a rich platform to explore the coupling between polarity and magnetism in a metallic system, with extensive potential applications, but also defines a novel design strategy to access exotic correlated electronic states.

Local-orbital ptychography for ultrahigh-resolution imaging.

Technical advances paired with developments in methodology have enabled electron microscopy to reach atomic resolution. Further improving the information limit in microscopic imaging requires further improvements in methodology. Here we report a ptychographic method that describes the object as the sum of discrete atomic-orbital-like functions (for example, Gaussian functions) and the probe in terms of aberration functions. Using this method, we realize an improved information limit of microscopic imaging, reaching down to 14 pm. High-quality probes and objects contribute to superior signal-to-noise ratios at low electron doses, allowing for relaxation of the sample thickness restriction to 50 nm for dense materials. Additionally, our method has the capability to decompose the total phase into element components, revealing that the information limit is element dependent. With enhanced spatial resolution, signal-to-noise ratio and thickness threshold compared with conventional ptychography methods, our local-orbital ptychography may find applications in atomic-resolution imaging of metals, ceramics, electronic devices or beam-sensitive material.

Antiferromagnetic imaging via ptychographic phase retrieval.

Antiferromagnetic imaging is critical for understanding and optimizing the properties of antiferromagnetic materials and devices. Despite the widespread use of high-energy electrons for atomic-scale imaging, they have low sensitivity to spin textures. Typically, the magnetic contribution to the phase of a high-energy electron wave is weaker than one percent of the electrostatic potential. Here, we demonstrate direct imaging of antiferromagnetic lattice through precise phase retrieval via electron ptychography, paving the way for magnetic lattice imaging of antiferromagnetic materials and devices.

Ptychographic measurements of varying size and shape along zeolite channels.

Sub-angstrom resolution imaging of porous materials like zeolites is important to reveal their structure-property relationships involved in ion exchange, molecule adsorption and separation, and catalysis. Using multislice electron ptychography, we successfully measured the atomic structure of zeolite at sub-angstrom lateral resolution for 100-nanometer-thick samples. Both lateral and depth deformations of the straight channels are mapped, showing the three-dimensional structural inhomogeneity and flexibility. Since most zeolites in industrial applications are usually tens to hundreds of nanometers thick, the sub-angstrom resolution imaging and accurate measurements of depth-dependent local structures with electron ptychography at low-dose condition will find wide applications in porous materials close to their industrially relevant conditions.

Sub-nanometer-scale mapping of crystal orientation and depth-dependent structure of dislocation cores in SrTiO3.

Defects in crystals play a fundamental role in modulating mechanical, electrical, luminescent, and magnetic behaviors of materials. However, accurate measurement of defect structures is hindered by symmetry breaking and the corresponding complex modifications in atomic configuration and/or crystal tilt at the defects. Here, we report the deep-sub-angstrom resolution imaging of dislocation cores via multislice electron ptychography with adaptive propagator, which allows sub-nanometer scale mapping of crystal tilt in the vicinity of dislocation cores and simultaneous recovery of depth-dependent atomic structure of dislocations. The realization of deep-sub-angstrom resolution and depth-dependent imaging of defects shows great potential in revealing microstructures and properties of real materials and devices.

Deep sub-angstrom resolution imaging by electron ptychography with misorientation correction.

Superresolution imaging of solids is essential to explore local symmetry breaking and derived material properties. Electron ptychography is one of the most promising schemes to realize superresolution imaging beyond aberration correction. However, to reach both deep sub-angstrom resolution imaging and accurate measurement of atomic structures, it is still required for the electron beam to be nearly parallel to the zone axis of crystals. Here, we report an efficient and robust method to correct the specimen misorientation in electron ptychography, giving deep sub-angstrom resolution for specimens with large misorientations. The method largely reduces the experimental difficulties of electron ptychography and paves the way for widespread applications of ptychographic deep sub-angstrom resolution imaging.

Surface termination and stoichiometry of LaAlO3(001) surface studied by HRTEM.

As an important topic of condensed matter physics, metal oxide surfaces often exhibit exotic properties such as high catalytic activity, enhanced ferroelectricity and electronic phase transition, originating from the different local symmetry with respect to the bulk. As the structure determination of oxide surfaces presents challenges to conventional surface science techniques like scanning tunneling microscopy, aberration-corrected transmission electron microscopy (TEM) has been increasingly used to solve structures of oxide surfaces. In this work, the (001) surface of LaAlO3, one of the most used components of oxide heterostructures, has been investigated. Our TEM experiments and extensive image simulations show that the La-O terminated LaAlO3(001) surface undergoes significant reconstructions, forming La vacancies on the surface layer. Energetically, the LaAlO3(001) surface is stable with the reconstructed La-O termination in a wide range of oxygen chemical potentials. Polarity compensation, reduced density of states at the Fermi level and bond enhancement of subsurface oxygen anions all contribute to the stabilization of the reconstructed surface.

Deep-Learning-Based Drug-Target Interaction Prediction.

Identifying interactions between known drugs and targets is a major challenge in drug repositioning. In silico prediction of drug-target interaction (DTI) can speed up the expensive and time-consuming experimental work by providing the most potent DTIs. In silico prediction of DTI can also provide insights about the potential drug-drug interaction and promote the exploration of drug side effects. Traditionally, the performance of DTI prediction depends heavily on the descriptors used to represent the drugs and the target proteins. In this paper, to accurately predict new DTIs between approved drugs and targets without separating the targets into different classes, we developed a deep-learning-based algorithmic framework named DeepDTIs. It first abstracts representations from raw input descriptors using unsupervised pretraining and then applies known label pairs of interaction to build a classification model. Compared with other methods, it is found that DeepDTIs reaches or outperforms other state-of-the-art methods. The DeepDTIs can be further used to predict whether a new drug targets to some existing targets or whether a new target interacts with some existing drugs.