A5015758907- Nuclear Materials and Properties
- Radioactive element chemistry and processing
- Rare-earth and actinide compounds
- Fusion materials and technologies
- Nuclear materials and radiation effects
- Nuclear reactor physics and engineering
- Quantum, superfluid, helium dynamics
- Quantum and electron transport phenomena
- Catalytic Processes in Materials Science
- High-pressure geophysics and materials
- Physics of Superconductivity and Magnetism
- Advanced Chemical Physics Studies
- Cold Atom Physics and Bose-Einstein Condensates
- Graphene research and applications
- Boron and Carbon Nanomaterials Research
- Advanced Condensed Matter Physics
- Inorganic Chemistry and Materials
- Topological Materials and Phenomena
- Hydrogen Storage and Materials
- Advanced Photocatalysis Techniques
- Organometallic Complex Synthesis and Catalysis
- Electronic and Structural Properties of Oxides
- Magnetic properties of thin films
- Machine Learning in Materials Science
- Electrocatalysts for Energy Conversion
China Academy of Engineering Physics
2016-2025
Chongqing University
2025
University of Chinese Academy of Sciences
2025
Baotou Medical College
2025
Inner Mongolia University of Science and Technology
2025
Science and Technology on Surface Physics and Chemistry Laboratory
2015-2024
Beihang University
2022-2023
Mianyang Normal University
2018-2020
Chinese Academy of Engineering
2020
Institut de Chimie de la Matière Condensée de Bordeaux
2015
Hubbard-corrected density-functional theory (DFT+U) is widely employed to predict the physical properties of correlated materials; however, reliable predictions can be hindered by presence metastable solutions in DFT+U calculations. This issue stems from orbital physics inherent DFT+U. To address this, we propose a method circumvent states applying random orbital-dependent local perturbation localized orbitals. lifts degeneracy within corrective functional DFT+U, ensuring that system...
Model quantum Hall states including Laughlin, Moore-Read and Read-Rezayi are generalized into appropriate anisotropic form. The exact zero-energy eigenstates of corresponding two- or multi-body Hamiltonians, explicitly illustrate the existence geometric degrees in fractional effect. These model can provide a good description system with interactions. Some numeric results these also presented.
Spin-orbit-torque (SOT)-driven perpendicular magnetization switching has attracted great attention for designing energy-efficient, high-density, and thermal-stable storage devices. As field-free deterministic of is not allowed in conventional heavy metals or topological insulators where spin polarization limited to the in-plane direction, transition metal dichalcogenides (TMDs) emerge as current platforms due their low-crystal symmetries. However, present studies using TMDs are restricted...
We investigated the ground-state wave function and free expansion of a trapped dipolar condensate. find that interaction may induce both biconcave dumbbell density profiles in pancake- cigar-shaped traps, respectively. In parameter plane strengths, oscillating profile harmonically condensate occurs only when parameters fall into certain isolated areas. The relation between positions these areas trap geometry is explored. When box potential used to confine condensate, spatial oscillation...
First-principles DFT + U methods are performed to calculate the formation energy and determine relative stability of hydrogen at different sites UO2 PuO2. Twenty-one incorporation for hydrogen, i.e., along pathway from its first nearest-neighboring oxygen octahedral interstitial site, considered. The results indicate that in energetically prefers exist as a hydride ion ([(UO2)n]+H–) rather than forming hydroxyl group ([UnO2n–1]+[OH]−). negative site shows is soluble can oxidize uranium...
Abstract Exploring noble‐metal‐free and earth‐abundant electrocatalysts for the hydrogen evolution reaction (HER) is an efficient way to mitigate energy protect environment. Herein, a core‐shell catalyst, MoS 2 /Ni 3 S /NF, was designed HER synthesized using simple one‐step hydrothermal method. The −Ni hetero‐structured nanorods show high performance with overpotential of 93 mV at current density 10 mA/cm in alkaline conditions. study combines function theory (DFT) calculation...
Whether PuO2 could be further oxidized is a very important topic in Pu chemistry. Experiments on its oxidation have not completely demonstrated the existence of higher oxides. Here, reaction energies with series molecules and their radiation-induced radicals products are systematically predicted using first-principles calculations. The results show that F2 can react PuO2, indicating higher-valence PuO2-based materials. Moreover, formations PuO2.25, PuO2.25H0.25, PuO2.5H0.5 by reactions O•...
Searching for single-molecule magnets (SMM) with large effective blocking barriers, long relaxation times, and high magnetic temperatures is vitally important not only the fundamental research of magnetism at molecular level but also realization new-generation memory unit. Actinides (An) atoms possess extremely strong spin–orbit coupling (SOC) due to their 5f orbitals, ground multiplets are largely split into several sublevels because interplay between SOC An crystal field (CF) formed by...
Abstract The investigation into the adsorption behavior of atoms hydrogen, carbon, nitrogen, and oxygen located on (110) face plutonium dioxide (PuO 2 ) utilizing projector augmented wave (PAW) method, coupled with density functional theory (DFT) incorporating on-site Coulombic interaction corrections (GGA+U), reveals a spectrum tendencies. Within this framework, nuanced interplay emerges, showcasing both weak robust binding affinities PuO surface. Detailed scrutiny charge differences (CDD)...
Intrinsic point defects in NpO2 significantly impact its chemical properties, but their formation mechanisms are not fully understood. Using first-principles plane-wave pseudopotential methods, this study systematically investigates the processes of Schottky, Frenkel, and substitutional impurity under various oxygen environments. Results show that energies vary with valence states, environments, Fermi energy, reveal presence antisite defects. rare oxygen-rich conditions, new defect pairs...
The energetics of some typical nonmetallic impurity atoms (H, He, B, C, N, O, F, Ne, Cl, Ar, Kr, and Xe) in PuO2 are calculated using a projector augmented-wave method under the framework density functional theory. Hubbard parameter U van der Waals corrections used to describe strongly correlated electronic behavior f electrons Pu weak interactions rare gases, respectively. Three incorporation sites atoms, that is, octahedral interstitial, O vacancy, vacancy sites, considered. results...
As impurities are virtually impossible to exclude from Pu oxides in realistic environments, understanding the roles of is crucial for applications and designs oxides. Here we perform a systematic first-principles DFT + U calculation find trends transition-metal (TM) behaviors PuO2 terms energetics, atomic properties, oxidation states, electronic structures. The results show that group IV-B elements Ti, Zr, Hf energetically electronically favorable render possibilities forming Pu-TM-O ternary...
We investigate fast rotating quasi-two-dimensional dipolar Fermi gases in the quantum Hall regime. By tuning direction of dipole moments with respect to $z$ axis, dipole-dipole interaction becomes anisotropic $x$-$y$ plane. For a soft confining potential we find that, as tilt angle moments, system evolves from $\ensuremath{\nu}=1/3$ Laughlin state dipoles being polarized along axis series ground states characterized by distinct mean total angular momentum, and finally an integer state....
The nature and extent of the highest oxidation state (HOS) in solid-state actinide compounds are still unexplored compared with those small molecules, there is burgeoning interest studying actinide-ligand bonding condensed state. A comprehensive understanding electronic structure unraveling possibility a HOS paramount importance chemistry. Here, we report physical OS early to middle actinides (Th → Cm) via more rigorous quantum mechanical definition under DFT+U theoretical frameworks for...
Oxidation state is a key chemical quantity that allows the understanding and prediction of majority reactions; however, main deficiency using formal oxidation comes from materials containing multivalent metals. Among them, most complicated element plutonium (Pu) an outstanding instance. Here, we calculate orbital occupation numbers under frameworks first-principles density functional theory (DFT) + U methods to quantitatively determine Pu-oxidation recently reported complex molecular solids:...