相关论文: Using Topology to Predict Electrides in the Solid …
Several topological electronic materials have been theoretically predicted, leading to a comprehensive catalog systematically characterized by their band crossings. Researchers have attempted to experimentally verify the topological nature…
We demonstrate the trapping of electrons propagating ballistically at far-above-equilibrium energies in GaAs/AlGaAs heterostructures in high magnetic field. We find low-loss transport along a gate-modified mesa edge in contrast to an…
Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…
In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60,000 compounds, we…
In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
Monopole-like electrostatic interactions are ubiquitous in biology and condensed matter, but they are often screened by counter-ions and cannot be switched from attractive to repulsive. In colloidal science, where the prime goal is to…
We study the phase ordering colloids suspended in a thermotropic nematic liquid crystal below the clearing point Tni and the resulting aggregated structure. Small (150nm) PMMA particles are dispersed in a classical liquid crystal matrix,…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
Delafossites represent natural heterostructures which can host rather different electronic characteristics in their constituting layers. The design of novel heterostructure architectures highlighting the competition between such varying…
Combining strong electron correlations [1-4] and nontrivial electronic topology [5] holds great promise for discovery. So far, this regime has been rarely accessed and systematic studies are much needed to advance the field. Here we…
We demonstrate that higher-order electric susceptibilities in crystals can be enhanced and understood through nontrivial topological invariants and quantum geometry, using one-dimensional $\pi$-conjugated chains as representative model…
Electrides are unique compounds where most of the electrons reside at interstitial regions of the crystal behaving as anions, which strongly determines its physical properties. Interestingly, the magnitude and distribution of interstitial…
High-entropy alloys (HEAs) balance mixing entropy and intermetallic phase formation enthalpy, creating a vast compositional space for structural and functional materials (1-6). They exhibit exceptional strength-ductility trade-offs in…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
The aim of this article is to present and rigorously analyze topological sensitivity based algorithms for detection of diametrically small inclusions in an isotropic homogeneous elastic formation using single and multiple measurements of…
This work considers finding optimal positions for the electrodes within the Bayesian paradigm based on available prior information on the conductivity; the aim is to place the electrodes so that the posterior density of the (discretized)…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…