A5102792013- High-pressure geophysics and materials
- Superconductivity in MgB2 and Alloys
- Rare-earth and actinide compounds
- Advanced Chemical Physics Studies
- Hydrogen Storage and Materials
- Inorganic Chemistry and Materials
- Boron and Carbon Nanomaterials Research
- Inorganic Fluorides and Related Compounds
- Cold Fusion and Nuclear Reactions
- MXene and MAX Phase Materials
- Advanced ceramic materials synthesis
- Quantum, superfluid, helium dynamics
- Nuclear Materials and Properties
- Nanocluster Synthesis and Applications
- Photochromic and Fluorescence Chemistry
- Chalcogenide Semiconductor Thin Films
- Electronic and Structural Properties of Oxides
- Advanced Condensed Matter Physics
- Machine Learning in Materials Science
- Fullerene Chemistry and Applications
- Advanced materials and composites
- Reservoir Engineering and Simulation Methods
- Porphyrin and Phthalocyanine Chemistry
- Quantum Dots Synthesis And Properties
- Energetic Materials and Combustion
Jilin University
2013-2025
Jilin Medical University
2018-2025
Rutgers, The State University of New Jersey
2024
State Key Laboratory of Superhard Materials
2017-2023
Pingjin Hospital
2013
IBM (United States)
2013
Northeast Normal University
2013
Institute of Theoretical Physics
2013
University of Connecticut
2012
Room-temperature superconductivity has been a long-held dream and an area of intensive research. Recent experimental findings at 200 K in highly compressed hydrogen (H) sulfides have demonstrated the potential for achieving room-temperature H-rich materials. We report first-principles structure searches stable clathrate structures rare earth hydrides high pressures. The peculiarity these lies emergence unusual H cages with stoichiometries H_{24}, H_{29}, H_{32}, which atoms are weakly...
The recent theory-orientated discovery of record high-temperature superconductivity (T_{c}∼250 K) in sodalitelike clathrate LaH_{10} is an important advance toward room-temperature superconductors. Here, we identify alternative structure ternary Li_{2}MgH_{16} with a remarkably high estimated T_{c} ∼473 K at 250 GPa, which may allow us to obtain or even higher-temperature superconductivity. compound mimics Li- electron-doped binary hydride MgH_{16}. parent contains H_{2} molecules and not...
A first principles quantum-mechanical method for estimating intrinsic breakdown strength of insulating materials has been implemented based on an average electron model which assumes that the occurs when energy gain from electric field exceeds loss to phonons. The approach is density functional perturbation theory and direct integration electronic scattering probabilities over all possible final states, with no adjustable parameters. computed several prototypical compares favorably available...
The 203 K superconductivity of ${\mathrm{SH}}_{3}$ stimulates enormous interest in searching for high-temperature superconductors compressed hydrides. While several hydrides show ($>180\phantom{\rule{0.16em}{0ex}}\mathrm{K}$) at extremely high pressure, it is highly desired to design that can achieve similar relatively lower pressure. In this work we identify a cubic structure ternary ${\mathrm{CSH}}_{7}$ be viewed as methane (${\mathrm{CH}}_{4}$) molecules inserted into the host lattice...
Achieving room-temperature superconductivity has been an enduring scientific pursuit driven by broad fundamental interest and enticing potential applications. The recent discovery of high-pressure clathrate superhydride LaH10 with superconducting critical temperatures (Tc) 250-260 K made it tantalizingly close to realizing this long-sought goal. Here, we report a remarkable finding based on advanced crystal structure search method new class extremely hydrogen-rich MH18 (M:...
ABSTRACT Room-temperature superconductivity has been a long-held dream of mankind and focus considerable interest in the research field superconductivity. Significant progress recently achieved hydrogen-based superconductors found superhydrides (hydrides with unexpectedly high hydrogen contents) that are stabilized under high-pressure conditions not capturable at ambient conditions. Of particular is discovery class best-ever-known clathrate metal hold record for (e.g. Tc = 250–260 K LaH10)...
Crystal structure prediction (CSP) and machine learning potential (MLP) are two fundamental methods for modern computational material discovery. While the former aims at efficient sampling of energy surface (PES) discovering new materials, latter focuses on reproducing PES to accelerate various atomic simulation tasks. In this work, we combine within a concurrent framework in an effort generate MLP models accelerating CSP. The proposed scheme explores through swarm-intelligence calypso...
Experimental evidence has revealed superconductivity with a critical temperature, Tc, around 100 K in compressed solid phosphine, but theoretical studies have hitherto found no stable structure any binary P–H system, leaving the characterization of new superconductor unsettled. Here we present findings an advanced search and first-principles calculations unveiling effect Li as electron donor that stabilizes crystal produces robust phonon-mediated resulting Li–P–H compounds wide ranges...
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The possibility of high, room-temperature superconductivity was predicted for metallic hydrogen in the 1960s. However, metallization and are yet to be unambiguously demonstrated may require pressures as high 5 million atmospheres. Rare earth based "superhydrides", such LaH10, can considered a close approximation even though they form at moderately lower pressures. In superhydrides predominance H-H bonds superconducting transition temperatures bear hallmarks hydrogen. Still, experimental...
Previous experimental evidence showed that silane ($\mathrm{Si}{\mathrm{H}}_{4}$) becomes a superconductive phase at critical temperature (${T}_{\mathrm{c}}$) of 17 K above 96 GPa, although this observation was not supported by later experiments due to the fact $\mathrm{Si}{\mathrm{H}}_{4}$ measured decompose into amorphous silicon and solid hydrogen $\ensuremath{\sim}60--90\phantom{\rule{0.16em}{0ex}}\mathrm{GPa}$ then recrystallized nonmetallic up...
Compressed clathrate superhydrides have been the most promising candidates for room-temperature superconductors since theory-oriented findings of ${\mathrm{CaH}}_{6}, {\mathrm{YH}}_{9}, {\mathrm{LaH}}_{10}$ et. al., where hydrogen framework was believed to play a critical role in improving superconductivity. Recently, ternary superhydride ${\mathrm{Li}}_{2}{\mathrm{MgH}}_{16}$ predicted be ``hot'' superconductor with theoretical ${T}_{c}$ value up 473 K at 250 GPa, although it exhibits...
Recent advances in the search for room-temperature superconductors have focused on high-temperature superconductivity compressed hydrides, though sustaining this at ambient pressure remains challenging. Concurrently, sp3-bonded frameworks comprising lightweight elements offer another avenue ambient-pressure superconductors. However, their critical temperatures (Tc) still fall short of those hydrides. Here we propose a design strategy achieving by integrating hydride units into B–C clathrate...
Metal-stuffed B-C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the quantum lattice anharmonicity, existing studies may result in an incomplete understanding of such a lightweight system. Here, using state-of-the-art *ab initio* methods incorporating effects and machine learning potentials, we revisit properties series...
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 is to search for superconductors with low stable pressure in terms pressure-stabilized hydrides. In this work, aim obtaining superconducting compounds at pressure, we attempt study doping effects superconductive $ \mathrm{H_3S} supercells up 64 atoms...
In recent years, hydrogen-rich compounds under extremely high pressure have become the hot target materials for high-temperature superconductors. At present, two landmark progresses been made in this field. Covalent H<sub>3</sub>S superconductors (<i>T</i><sub>c</sub> = 200 K) and ionic with hydrogen-cage structure, such as LaH<sub>10</sub> 260 K, –13 ℃), YH<sub>6</sub> YH<sub>9</sub>, successively synthesized, setting a...
A ∼200 K superconducting phase in dense hydrogen sulfide is an important milestone for the development of novel superconductors with high critical temperature. Here, we systematically studied effect uniaxial strain on electronic and properties H3S using density functional calculations. Our theoretical results show that inducing effective tool to control Fermi surface topology, logarithmic average frequency, electron-phonon coupling parameter H3S. Thus, induces sensitive considerable changes...
There is great current interest in multicomponent superhydrides due to their unique quantum properties under pressure. A remarkable example the ternary superhydride Li_{2}MgH_{16} computationally identified have an unprecedented high superconducting critical temperature T_{c} of ∼470 K at 250 GPa. However, very synthesis pressures required remains a significant hurdle for detailed study and potential applications. In this Letter, we evaluate feasibility synthesizing Li-Mg by recently...
Pressure is adopted as a "clean" tool to achieve core/shell configuration transition of CdSe/CdS nanocrystals (NCs) from quasi-type II type I. The pressure-dependent photoluminescence (PL) spectra demonstrate sudden decrease in PL intensity, because the enhanced rate exciton-exciton annihilation I structured NCs. Likewise, large lifetime with pressure confirms that electron wave function mainly localizes into CdSe core, indicating decreased separation electrons and holes band alignment. We...
To explore the crystal structure of recently claimed room-temperature superconducting carbonaceous sulfur hydrides, we searched for $\ensuremath{\approx}250\phantom{\rule{0.16em}{0ex}}000$ structures over $\ensuremath{\approx}800$ stoichiometries at 300 GPa via advanced searching and cluster expansion method. Only several metastable high-temperature superconductors were identified, whose can be classified into hydrogen-rich molecular crystals low-level carbon-doped...
Two‐photon fluorescent probe materials are significant for achieving observation of living phenomena in entire organs and tissues. To explore new with high fluorescence large two‐photon absorption (TPA) cross section, a series 2,3,5‐trisubstituted pyrazine derivatives were designed. Their equilibrium geometries, one‐photon absorption, TPA, luminescence properties have been studied by using density functional theory (DFT), time‐dependent DFT, Zerner's intermediate neglect differential overlap...