相关论文: High-throughput first principles search for new fe…
Ferroelectricity and metallicity are usually believed not to coexist because conducting electrons would screen out static internal electric fields. In 1965, Anderson and Blount proposed the concept of 'ferroelectric metal', however, it is…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Couplings between ferroelectric and magnetic orders offer promising routes toward low-dissipation electronics. However, such couplings are notably rare, largely due to the poor compatibility between insulating band structures and…
Primary ferroicities like ferroelectricity and ferromagnetism are essential physical properties of matter. Multiferroics, with coexisting multiple ferroic orders in a single phase, provide a convenient route to magnetoelectricity. Even so,…
The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies, but also fundamental insights concerning the dielectric and…
The first switchable electric polarization in metals was recently discovered in bilayer and trilayer WTe2. Strangely, despite the tininess of the ordered polarization, the ferroelectricity survives up to 350 K, rendering the mechanism of…
Magnetics, ferroelectrics and multiferroics have attracted great attentions because they are not only extremely important for investigating fundamental physics, but also have important applications in information technology. Here, recent…
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…
My research is dedicated to the electronic properties of functional oxides. My activity specifically focuses on ferroelectric tunnel junctions in which an ultrathin layer of ferroelectric material is intercalated between two metallic…
Photostriction is a phenomenon that can potentially improve the precision of light-driven actuation, the sensitivity of photodetection, and the efficiency of optical energy harvesting. However, known materials with significant…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
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…
Hypothetical metals having optical absorption losses as low as those of the transparent insulators, if found, could revolutionize optoelectronics. We perform the first high-throughput search for lossless metals among all known inorganic…
Nodal semimetals, materials systems with nodal-point or -line Fermi surfaces, are much sought after for their novel transport and topological properties. Identification of experimental materials candidates, however, has mainly relied on…
The discovery of intrinsic magnetic topological order in $\rm MnBi_2Te_4$ has invigorated the search for materials with coexisting magnetic and topological phases. These multi-order quantum materials are expected to exhibit new topological…
Novel technologies and new materials are in high demand for future energy-efficient electronic devices to overcome the fundamental limitations of miniaturization of current silicon-based devices. Two-dimensional (2D) materials show…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…