相关论文: Automated Discovery of Wurtzite Solid Solutions wi…
Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from…
Results presented in this article demonstrate importance of taking into account such a phenomenon as the solid solution decomposition at the boundaries separating coexisting phases in lead-zirconate-titanate-based solid solutions with…
Thermoelectric materials allow the direct conversion of waste heat into electricity, and novel materials are being investigated for this purpose. Recently, doped Bi$_2$O$_2$Se has shown high application potential. In this study, we discuss…
The manipulation of material properties by laser light holds great promise for the development of future technologies. However, the full picture of the electronic response to laser driving remains to be uncovered. We present a novel…
To aid in the automation of inorganic materials synthesis, we introduce an algorithm (ARROWS3) that guides the selection of precursors used in solid-state reactions. Given a target phase, ARROWS3 iteratively proposes experiments and learns…
Research on the oxide perovskites has uncovered electronic properties that are strikingly enhanced compared with those in conventional metals. Examples are the high critical temperatures of the cuprate superconductors and the colossal…
In this work, we address the issue of peaking of piezoelectric response at a particular composition in the morphotropic phase boundary (MPB) region of (Pb0.940Sr0.06)(ZrxTi1-x)O3 (PSZT) piezoelectric ceramics. We present results of…
Nanotechnology has already made indelible dents in the fields of communication, computation, electronics, photonics, gas sensors, diagnostic technologies, catalysis, drug delivery systems and imaging. In particular, ZnO nanostructures have…
We demonstrate a heuristic optimization algorithm based on the game tree search for multi-component materials design. The algorithm searches for the largest spin polarization of seven-component Heusler alloys. The algorithm can find the…
Perovskite materials have become ubiquitous in many technologically relevant applications, ranging from catalysts in solid oxide fuel cells to light absorbing layers in solar photovoltaics. The thermodynamic phase stability is a key…
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
Universal machine-learning interatomic potentials (uMLIPs) have become powerful tools for accelerating computational materials discovery by replacing expensive first-principles calculations in crystal structure prediction (CSP). However,…
Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedures. We introduce two selectivity metrics, primary and…
Whether porosity can effectively improve thermoelectric performance is still an open question. Herein we report that thermoelectric performance can be significantly enhanced by creating porosity in n-type Mg3.225Mn0.025Sb1.5Bi0.49Te0.01,…
Wurtzite ferroelectrics are rapidly emerging as a promising material class for next-generation non-volatile memory technologies, owing to their large remanent polarization, intrinsically ordered three-dimensional crystal structure, and full…
Accelerating the experimental cycle for new materials development is vital for addressing the grand energy challenges of the 21st century. We fabricate and characterize 75 unique halide perovskite-inspired solution-based thin-film materials…
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the…
Our experiments demonstrate that alloying the cubic-phase YbN into the wurtzite-phase AlN results in clear mechanical softening and enhanced electromechanical coupling of AlN. First-principle calculations reproduce experimental results…