A5014952252- Physics of Superconductivity and Magnetism
- Quantum and electron transport phenomena
- Quantum many-body systems
- Advanced Condensed Matter Physics
- Graphene research and applications
- 2D Materials and Applications
- Topological Materials and Phenomena
- Theoretical and Computational Physics
- Boron and Carbon Nanomaterials Research
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Magnetic properties of thin films
- Magnetic and transport properties of perovskites and related materials
- Magnetism in coordination complexes
- Perovskite Materials and Applications
- Fullerene Chemistry and Applications
- Multiferroics and related materials
- MXene and MAX Phase Materials
- Electronic and Structural Properties of Oxides
- Quantum, superfluid, helium dynamics
- Advanced Thermoelectric Materials and Devices
- Thermal properties of materials
- Quantum Computing Algorithms and Architecture
- Quantum Information and Cryptography
- Chalcogenide Semiconductor Thin Films
University of Chinese Academy of Sciences
2016-2025
Kavli Institute for Theoretical Sciences
2017-2025
Institute of Theoretical Physics
2012-2024
Chinese Academy of Sciences
2001-2024
Chinese Academy of Agricultural Sciences
2024
Institute of Food Science and Technology
2024
Sun Yat-sen University
2023
Center for Excellence in Education
2019
Tongji University
2015
Shanghai Synchrotron Radiation Facility
2015
No dates for Dy3+: With a single-ion magnet containing dysprosium, magnetic-site dilution leads to hysteresis loop that can be detected at 0.5 and 2 K. On cooling below 8 K, the relaxation mechanism of undiluted complex changes from thermally activated process quantum tunneling. The tunneling suppressed by applying direct-current field magnetic site dilution. Detailed facts importance specialist readers are published as "Supporting Information". Such documents peer-reviewed, but not...
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This can be derived substituting each atom in diamond with a tetrahedron, and possesses same space group $Fd\overline{3}m$ as diamond, which thus coined T-carbon. The calculations on geometrical, vibrational, electronic properties reveal that T-carbon, considerable structural stability much lower density $1.50\text{ }\text{ }\mathrm{g}/{\mathrm{cm}}^{3}$, semiconductor direct band...
We designed a series of porous graphene as the separation membrane H2/N2. The selectivity and permeability could be controlled by drilling various nanopores with different shapes sizes. mechanisms hydrogen nitrogen to permeate through are different. small nanopore (pore-11) can only allow molecules due size restriction. In systems bigger (e.g., pore-13, pore-14, etc.), where pore is big enough without any restriction, we observed more permeation events than that molecules. reason van der...
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and large fundamental direct band gap, which has attracted tremendous interest recently. Its potential applications in nano-electronics thermoelectrics call for study phonon transport. Here, we calculate intrinsic lattice thermal conductivity phosphorene by solving Boltzmann transport equation (BTE) based on first-principles calculations. The at 300 K 30.15 W...
Silicene, the silicon-based counterpart of graphene with a two-dimensional honeycomb lattice, has attracted tremendous interest both theoretically and experimentally due to its significant potential industrial applications. From aspect theoretical study, widely used classical molecular dynamics simulation is an appropriate way investigate transport phenomena mechanisms in nanostructures such as silicene. Unfortunately, no available interatomic can precisely characterize unique features Here,...
New classes of two-dimensional (2D) materials beyond graphene, including layered and non-layered, their heterostructures, are currently attracting increasing interest due to promising applications in nanoelectronics, optoelectronics clean energy, where thermal transport is a fundamental physical parameter. In this paper, we systematically investigated the phonon properties 2D orthorhombic group IV–VI compounds GeS, GeSe, SnS SnSe by solving Boltzmann equation (BTE) based on first-principles...
We systematically investigated the geometric, electronic and thermoelectric (TE) properties of bulk black phosphorus (BP) under strain. The hinge-like structure BP brings unusual mechanical responses such as anisotropic Young's modulus negative Poisson's ratio. A sensitive makes it transform among metal, direct indirect semiconductors maximal figure merit ZT is found to be 0.72 at 800 K that could enhanced 0.87 by exerting an appropriate strain, revealing a potential medium-high temperature...
The recently discovered nickelate superconductor La_{3}Ni_{2}O_{7} has a high transition temperature near 80 K under pressure, providing an additional avenue for exploring unconventional superconductivity. Here, with state-of-the-art tensor-network methods, we study bilayer t-J-J_{⊥} model and find robust s-wave superconductive (SC) order mediated by interlayer magnetic couplings. Large-scale density matrix renormalization group calculations algebraic pairing correlations Luttinger parameter...
Rings of 24 atoms form part the two-dimensional structure novel compounds [NdM(bpym)(H2O)4(CN)6]⋅3 H2O (M = Fe (1), Co (2); bpym 2,2′-bipyrimidine). These are first cyano-bridged species containing lanthanide and transition metal centers (see picture). The structures magnetic properties investigated.
Abstract Organic-inorganic halide perovskite solar cells have enormous potential to impact the existing photovoltaic industry. As realizing a higher conversion efficiency of cell is still most crucial task, great number schemes were proposed minimize carrier loss by optimizing electrical properties cells. Here, we focus on another significant aspect that light management gain high for In our scheme, slotted and inverted prism structured SiO 2 layers are adopted trap more into better...
A Weyl point is topologically stable in three dimensions, but typically vulnerable two dimensions of space, especially when spin-orbit coupling (SOC) and magnetic ordering are considered. Here, the authors predict a state, labeled as half-semimetal, which hosts presence SOC. It simultaneously semimetal half metal, such that low-energy electrons fully spin-polarized two-dimensional fermions. specific material, monolayer PtCl${}_{3}$, proposed to realize this state.
Organic–inorganic halide perovskites are quite promising in applications of large scale photovoltaic technology. However, toxicity is one the crucial issues these materials, and searching for environmentally friendly perovskite materials green energy high demand. Here we present a systematic ab initio study on replacement toxic Pb CH3NH3PbI3 (MAPbI3) with possible mono- few binary replacements. In mono-replacements study, Ge Sn best alternatives to Pb. replacements, replace by mixing Ca/Si...
The resemblance between the methods used in quantum-many body physics and machine learning has drawn considerable attention. In particular, tensor networks (TNs) deep architectures bear striking similarities to extent that TNs can be for learning. Previous results one-dimensional image recognition, showing limited scalability flexibilities. this work, we train two-dimensional hierarchical solve recognition problems, using a training algorithm derived from multi-scale entanglement...
Abstract By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be semiconductor with an indirect gap (~1.45 eV) and high hole mobility (of order 10000 cm 2 V −1 S ) will bear indirect-direct transition under rather low strain (<0.5 GPa). Tinselenidene has very small Young’s modulus (20–40 GPa) ultralow lattice thermal conductivity (<3 Wm K at 300 K), making it probably the most flexible...
We study a versatile structurally favorable periodic sp2-bonded carbon atomic planar sheet with C4v symmetry by means of the first-principles calculations. This allotrope is composed octagons and squares two bond lengths thus dubbed as octagraphene. It semimetal Fermi surface consisting one hole electron pocket, whose low-energy physics can be well described tight-binding model π-electrons. Its Young's modulus, breaking strength, Poisson's ratio are obtained to 306 N/m, 34.4 0.13,...
By density functional theory calculations, we predict a stable two-dimensional (2D) ferromagnetic semiconductor Cr$_2$Ge$_2$Se$_6$, where the Curie temperature $T$$_c$ can be dramatically enhanced beyond room by applying few percent strain. In addition, anomalous Hall conductivity in 2D Cr$_2$Ge$_2$Se$_6$ and Cr$_2$Ge$_2$Te$_6$ is predicted to comparable that metals of Fe Ni, an order magnitude larger than diluted magnetic Ga(Mn,As). Based on superexchange interactions, strain understood...
To obtain room temperature ferromagnetic semiconductors is one of big challenges in science, and also premises essentially to realize quantum anomalous Hall effect (QAHE), both which are quite expected for a long time. Here we report that, based on first-principles calculations, PdBr3, PtBr3, PdI3 PtI3 monolayers with possible high QAHE. Monte Carlo simulations give Curie temperatures 350 K 375 PdBr3 PtBr3 monolayers, respectively. These two-dimensional (2D) materials Chern insulators. The...
Atomic engineering is envisioned to involve selectively inducing the desired dynamics of single atoms and combining these steps for larger-scale assemblies. Here, we focus on first part by surveying single-step graphene dopants, primarily phosphorus, caused electron irradiation both in experiment simulation, develop a theory describing probabilities competing configurational outcomes depending postcollision momentum vector primary knock-on atom. The predicted branching ratio transformations...
In a two-dimensional (2D) Kagome lattice, the ideal bands including Dirac cones, van Hove singularities, and flat band are highly expected, because they can provide promising platform to investigate novel physical phenomena. However, in reported materials, complex 3D multiorder electron hoppings result disappearance of these systems. Here, we propose an alternative way achieve non-Kagome materials by confining excess electrons system crystal interstitial sites form 2D coined as electride....
Nanoclusters like fullerenes as the unit to build intriguing two-dimensional (2D) topological structures is of great challenge. Here we propose three bridged fullerene monolayers and comprehensively investigate novel monolayer (α-C60-2D) synthesized experimentally [Hou et al. Nature 2022, 606, 507−510] by state-of-the-art first-principles calculations. Our results show that α-C60-2D has a direct band gap 1.55 eV close experimental value, an optical linear dichroism with strong absorption in...
Kagome lattices of various transition metals are versatile platforms for achieving anomalous Hall effects, unconventional charge-density wave orders and quantum spin liquid phenomena due to the strong correlations, spin-orbit coupling and/or magnetic interactions involved in such a lattice. Here, we use laser-based angle-resolved photoemission spectroscopy combination with density functional theory calculations investigate electronic structure newly discovered kagome superconductor CsTi3Bi5,...
It is known that intrinsic currents in magnetic metals often appear the direction perpendicular to external field for linear and nonlinear responses. Distinct from three kinds of currents, namely, Drude contribution, Berry curvature dipole induced current connection polarization current, here we report a with breaking time-reversal symmetry. This new kind nontrivial polarizability may emerge longitudinal or transverse direction, both are dissipative Ohmic currents. We unveil 66 point group...