Related papers: Data-driven Design of High Pressure Hydride Superc…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
We synthesized lanthanum hydride (LaHx) by laser heating of lanthanum in hydrogen atmosphere at pressure P = 170 GPa. The sample shows a superconducting step at 209 K and 170 GPa and temperature dependence of resistance. By releasing the…
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…
Recent discoveries involving high-temperature superconductivity in H3S and LaH10 have sparked a renewed interest in exploring the potential for superconductivity within hydrides. These superconductors require extremely high-pressure…
The maximum critical temperature for superconductivity in pressurized hydrides appears at the top of superconducting domes in Tc versus pressure curves at a particular pressure, which is not predicted by standard superconductivity theories.…
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.…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Dynamic GNN inference has exhibited effectiveness in High Energy Physics (HEP) experiments at High Luminosity Large Hadron Collider (HL-LHC) due to strong capability to model complex particle interactions in collision events. Future HEP…
Hydrogen-based superconductors provide a route to the long-sought goal of room-temperature superconductivity, but the high pressures required to metallize these materials limit their immediate application. For example, carbonaceous sulfur…
Pressurized hydrogen-rich compounds, which could be viewed as precompressed metallic hydrogen, exhibit high superconductivity, thereby providing a viable route toward the discovery of high-temperature superconductors. Of particular interest…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic modeling. Herein, we employ structural relaxations from the…
The experimental determination of the superconducting transition requires the observation of the emergence of zero-resistance and perfect diamagnetism state. Based on the close relationship between superconducting transition temperature…
Hydrogen-based materials are able to possess extremely high superconducting critical temperatures, \tc s, due to hydrogen's low atomic mass and strong electron-phonon interaction. Recently, a descriptor based on the Electron Localization…
The discovery of superconductivity in $\mathrm{YH_{9}}$ with a critical temperature of approximately $T_c\sim 243 \ K$ has opened a new window toward room temperature superconductivity. In this work, we employ the lowest order constrained…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
In our desire to give a new suggestion for H-based superconductors experiments we present a theoretical framework for understanding the impact of an applied electric field on pressured hydride superconductors. We study a material at…
Organic superconductors are unique materials with a crystal structure made primarily of a complex carbon based network, an element associated directly with life, which were postulated to have a high critical temperature, $T_{C}$, even above…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…