A5100375371- Geological and Geochemical Analysis
- Ferroelectric and Piezoelectric Materials
- Multiferroics and related materials
- Inorganic Chemistry and Materials
- MXene and MAX Phase Materials
- Luminescence Properties of Advanced Materials
- 2D Materials and Applications
- earthquake and tectonic studies
- Electronic and Structural Properties of Oxides
- Dielectric properties of ceramics
- Boron and Carbon Nanomaterials Research
- High-pressure geophysics and materials
- Radiation Detection and Scintillator Technologies
- Geochemistry and Geologic Mapping
- Advanced Photocatalysis Techniques
- Graphene research and applications
- Machine Learning in Materials Science
- Solid State Laser Technologies
- Phytochemical and Pharmacological Studies
- CO2 Reduction Techniques and Catalysts
- Distributed and Parallel Computing Systems
- Microstructure and mechanical properties
- Luminescence and Fluorescent Materials
- Geology and Paleoclimatology Research
- Intermetallics and Advanced Alloy Properties
The University of Texas at Austin
2023-2025
Shandong University
2022-2025
University of Science and Technology of China
2003-2023
State Key Laboratory of Pollution Control and Resource Reuse
2022-2023
Tongji University
2022-2023
Chinese Academy of Sciences
2016-2023
Changchun Institute of Applied Chemistry
2023
TU Dresden
2023
Harbin University of Science and Technology
2023
Wuhan Polytechnic University
2023
A design methodology for developing antiferroelectric ceramics with ultra-high energy-storage density and fast discharge speed is proposed in this study.
Abstract A general approach to promote IR light-driven CO 2 reduction within ultrathin Cu-based hydrotalcite-like hydroxy salts is presented. Associated band structures and optical properties of the materials are first predicted by theory. Subsequently, Cu 4 (SO )(OH) 6 nanosheets were synthesized found undergo cascaded electron transfer processes based on d - orbital transitions under infrared light irradiation. The obtained samples exhibit excellent activity for reduction, with a...
We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, ${\mathrm{BaTiO}}_{3}$, we demonstrate that displacements are sustained up to critical concentration 0.11 electron per unit cell volume. This result is consistent with experimental observations reveals phase conductivity can coexist. Our investigations show instability requires only short-range portion...
Abstract To electrically control magnetic properties of material is promising toward spintronic applications, where the investigation carrier doping effects on antiferromagnetic (AFM) materials remains challenging due to their zero net magnetization. In this work, authors find electron dependent variation orders a 2D AFM insulator NiPS 3 , concentration tuned by intercalating various organic cations into van der Waals gaps without introduction defects and impurity phases. The doped shows an...
Realizing a large tunneling electroresistance (TER) effect is crucial for device application of ferroelectric tunnel junctions (FTJs). FTJs are typically composed thin layer sandwiched by two metallic electrodes, where TER generally results from the dependence effective barrier height on polarization. Since resistance depends exponentially not only but also width, expected to be greatly enhanced when one electrodes semiconductor depletion region near interface can controlled via To explore...
Ferroelectric polar displacements have recently been observed in conducting electron-doped BaTiO3. The co-existence of a ferroelectric phase and conductivity opens the door to new functionalities which may provide unique route for novel device applications. Using first-principles methods electrostatic modeling we explore effect that switchable polarization BaTiO3 (n-BaTiO3) has on electronic properties SrRuO3/n-BaTiO3 (001) interface. controls accumulation or depletion electron charge at...
The carbon dioxide electroreduction reaction (CO2RR) represents a sustainable way to store intermittent renewable energy in manner that generates virtually zero net emissions, yet the efficiency remains significant bottleneck due its sluggish kinetics and complex pathways. There is strong demand for highly efficient electrocatalysts can achieve high Faradaic efficiency, as well rapid conversion. Among various developed CO2RR catalysts, Nickel-Based materials have garnered increasing...
In doped transition metal dichalcogenides, optically created excitons (bound electron-hole pairs) can strongly interact with a Fermi sea of electrons to form polaron quasiparticles. When there are two distinct seas, as is the case in WSe$_2$, flavors lowest-energy (attractive) polarons -- singlet and triplet where exciton coupled same or opposite valley, respectively. Using two-dimensional coherent electronic spectroscopy, we analyze how their quantum decoherence evolves doping density...
In doped transition metal dichalcogenides, optically created excitons (bound electron-hole pairs) can strongly interact with a Fermi sea of electrons to form polaron quasiparticles. When there are two distinct seas, as is the case in WSe_{2}, flavors lowest-energy (attractive) polarons-singlet and triplet-where exciton coupled same or opposite valley, respectively. Using two-dimensional coherent electronic spectroscopy, we analyze how their quantum decoherence evolves doping density...
Abstract Manipulating the magnetic order transition of 2D materials is an important way for application spintronic devices, and carrier concentration modulation a commonly used effective regulation method. Here ground state FePS 3 tuned from antiferromagnetic (AFM) to ferrimagnetic (FIM) back AFM by electron doping, which achieved via intercalation various organic cations. The doped with FIM exhibits Curie temperature T c ≈110 K, strong out‐of‐plane anisotropy, particularly unusual...
A novel, possibly metastable form of HgNCN, designated HgNCN(II), is accessible under soft-chemical reaction conditions, and its existence has been established from combined X-ray/neutron Rietveld refinements (P21/a, a = 6.8521(4) Å, b 6.9797(4) c 5.5516(4) β 113.212(4)°), vibrational spectroscopy investigations, plane-wave DFT calculations utilizing pseudopotentials. In contrast to the known mercury carbodiimide HgNCN(I) with two practically identical N−C double bonds 1.22 true cyanamide...
Abstract An unexpected polymorph of the highly energetic phase CuN 3 has been synthesized and crystallizes in orthorhombic space group Cmcm with a=3.3635(7), b=10.669(2), c=5.5547(11) Å V=199.34(7) . The layered structure resembles graphite an interlayer distance 2.777(1) (=1/2 c). Within a single layer, considering N − as one structural unit, there are 10‐membered almost hexagonal rings heterographene‐like motif. Copper nitrogen atoms covalently bonded CuN bonds lengths 1.91 2.00 Å, is...
Under 978 nm near-infrared (NIR) excitation, blue upconversion (UC) emissions from CaF<sub>2</sub>:Cu<sup>2+</sup>,Yb<sup>3+</sup> were first observed at ∼420 nm.
The electron-deficient nature of boron endows isolated clusters with a variety interesting structural and bonding properties that can be further enriched through metal doping. In the current work, we report electronic series chromium-doped clusters. global minimum structures for CrB n an even number ranging from 8 to 22 are proposed extensive first-principles swarm-intelligence structure searches. Half-sandwich found preferred CrB8, CrB10, CrB12 CrB14 transform drum-like at CrB16 cluster....
Abstract The numerical atomic orbital (NAO) basis sets offer a computationally efficient option for electronic structure calculations, as they require fewer functions compared with other types of sets. Moreover, their strict localization allows easy combination current linear scaling methods, enabling calculation large physical systems. In recent years, NAO bases have become increasingly popular in modern codes. This article provides review the ab initio calculations using bases. We begin by...
Relationships between the phase, reaction time, and UCL intensity of NaLuF<sub>4</sub> nanocrystals are investigated.