A5035816005- 2D Materials and Applications
- Topological Materials and Phenomena
- Advanced Condensed Matter Physics
- Magnetic and transport properties of perovskites and related materials
- Machine Learning in Materials Science
- Physics of Superconductivity and Magnetism
- Electronic and Structural Properties of Oxides
- Magnetic properties of thin films
- Semiconductor materials and devices
- Advancements in Semiconductor Devices and Circuit Design
- Inorganic Chemistry and Materials
- Organic and Molecular Conductors Research
- Iron-based superconductors research
- Advanced Semiconductor Detectors and Materials
- Protein Structure and Dynamics
- Graphene research and applications
- Perovskite Materials and Applications
- Cold Atom Physics and Bose-Einstein Condensates
- Computational Drug Discovery Methods
- Superconducting Materials and Applications
- Quantum Mechanics and Non-Hermitian Physics
- Advanced Memory and Neural Computing
- Model-Driven Software Engineering Techniques
- Hydrogen Storage and Materials
- Advanced Chemical Physics Studies
Peking University
2016-2024
Art Institute of Portland
2024
University of Science and Technology of China
2024
Collaborative Innovation Center of Quantum Matter
2018-2020
Abstract Photodetectors based on Weyl semimetal promise extreme performance in terms of highly sensitive, broadband and self‐powered operation owing to its extraordinary material properties. Layered Type‐II that break Lorentz invariance can be further integrated with other two‐dimensional materials form van der Waals heterostructures realize multiple functionalities inheriting the advantages materials. Herein, we report realization a photodetector T d ‐MoTe 2 . The prototype metal–MoTe...
Transition metal dichalcogenide MoTe$_2$ is an important candidate for realizing the newly predicted type-IIWeyl fermions, which breaking of inversion symmetry a prerequisite. Here we present direct spectroscopic evidence in low temperature phase by systematic Raman experiments and first principles calculations. We identify five lattice vibrational modes are active only noncentrosymmetric structure at temperature. A hysteresis also observed peak intensity activated modes, confirming induced...
Topological Weyl semimetals (TWSs) with pairs of points and topologically protected Fermi arc states have broadened the classification topological phases provide superior platform for study superconductivity. Here we report nontrivial superconductivity features sulfur-doped Td -phase MoTe2 enhanced Tc compared type-II TWS It is found that S-doped (MoTe2-x S x , ∼ 0.2) a two-band s-wave bulk superconductor (∼0.13 meV 0.26 meV), where superconducting behavior can be explained by s+- pairing...
The layered ternary compound TaIrTe4 is an important candidate to host the recently predicted type-II Weyl fermions. However, a direct and definitive proof of absence inversion symmetry in this material, prerequisite for existence Fermions, has so far remained evasive. Herein, unambiguous identification broken established using angle-resolved polarized Raman spectroscopy. Combining with high-resolution transmission electron microscopy, efficient nondestructive recipe determine exact...
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the ab initio framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based tight-binding approach accuracy address this issue. By training on structural data corresponding eigenvalues, DeePTB model can efficiently predict Hamiltonians for unseen structures, enabling simulations of large-size systems under external perturbations such...
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) compatible with both plane-wave basis sets numerical atomic orbital sets. serves as a platform that facilitates the integration of various methods, such Kohn-Sham DFT, stochastic orbital-free real-time time-dependent etc. In addition, aid high-performance computing,...
Phonon-assisted optical absorption in semiconductors is crucial for understanding and optimizing optoelectronic devices, yet its accurate simulation remains a significant challenge computational materials science. We present an efficient approach that combines deep learning tight-binding (TB) potential models to efficiently calculate the phonon-assisted with $ab$ $initio$ accuracy. Our strategy enables sampling of atomic configurations through molecular dynamics rapid computation electronic...
Unconventional quasiparticle excitations in condensed matter systems have become one of the most important research frontiers. Beyond two- and fourfold degenerate Weyl Dirac fermions, three-, six- eightfold symmetry protected degeneracies been predicted however remain challenging to realize solid state materials. Here, charge density wave compound TaTe4 is proposed hold fermionic excitation point energy bands. High quality single crystals are prepared, where revealed by directly imaging...
Abstract Electronic systems with quasi-one-dimensional (Q1D) Fermi surface tend to form either a charge-density-wave (CDW) or spin-density-wave ground state at low temperatures due one-dimensional instabilities. Among various CDW states, CDWs are different from that within the bulk reduced dimensionality. Here we report systematic investigation of charge density modulation on in situ cleaved TaTe 4 crystal by means temperature scanning tunneling microscopy/spectroscopy, corroborated...
The quantum spin liquid as a natural ground state of the Kitaev model has led to quest for new materials candidates hosting physics. Yet, there are very few material in this category. Using combination ab initio and Hamiltonian methods, we propose that Ruddlesden-Popper compound ${\mathrm{Sr}}_{4}{\mathrm{RhO}}_{6}$ belongs With tight-binding exact-diagonalization approach, show despite substantial trigonal-like distortion, electronic magnetic properties can be well described terms...
Fermi arcs on Weyl semimetals exhibit many exotic quantum phenomena. Usually found atomically flat surfaces with approximate translation symmetry, are rooted in the peculiar topology of bulk Bloch bands 3D crystals. The fundamental question whether a 1D arc can be probed remains unanswered. Such an answer could significantly broaden potential applications semimetals. Here, we report direct observation robust edge states atomic-scale ledges TaAs using low-temperature scanning tunneling...
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations past. Here, we have investigated performance various exchange-correlation (XC) functionals within DFT formalism this challenging binary alloy. We employed Local Spin Approximation (LSDA), Generalized Gradient Approximations (GGAs), newly developed Strongly Constrained...
Predicting quantum operator matrices such as Hamiltonian, overlap, and density in the functional theory (DFT) framework is crucial for understanding material properties. Current methods often focus on individual operators struggle with efficiency scalability large systems. Here we introduce a novel deep learning model, SLEM (Strictly Localized Equivariant Message-passing) predicting multiple operators, that achieves state-of-the-art accuracy while dramatically improving computational...
Electronic orders such as charge density wave (CDW) and superconductivity raise exotic physics phenomena evidenced in recently discovered kagome superconductors transition metal chalcogenides. In most materials, CDW induces a weak, perturbative effect, manifested shadow bands, minigaps, resistivity kinks, etc. Here we demonstrate unique example-transition tetratellurides TaTe_{4}, which the order dominates electronic structure transport properties. Using angle-resolved photoemission...
Quantum transport calculations are essential for understanding and designing nanoelectronic devices, yet the trade-off between accuracy computational efficiency has long limited their practical applications. We present a general framework that combines deep learning tight-binding Hamiltonian (DeePTB) approach with non-equilibrium Green's Function (NEGF) method, enabling efficient quantum while maintaining first-principles accuracy. demonstrate capabilities of DeePTB-NEGF through two...
In this computational study, we explore a viable route to access the Kitaev-quantum spin liquid (QSL) state in recently synthesized monolayer of so-called spin-orbit assisted Mott insulator <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:msub><a:mi>OsCl</a:mi><a:mn>3</a:mn></a:msub></a:math>. addition other magnetic ground states different regions, substantial region small <b:math...
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based tight-binding approach accuracy address this issue. By training on structural data corresponding eigenvalues, DeePTB model can efficiently predict Hamiltonians for unseen structures, enabling simulations of large-size systems under external perturbations...
We investigate a spin-$\frac{1}{2}$ antiferromagnet, CuBr$_2$, which has quasi-one-dimensional structural motifs. The system previously been observed to exhibit unusual Raman modes possibly due locally deformed crystal structure driven by the low-dimensional magnetism. Using hard X-ray scattering and neutron total scattering, here we aim verify specific form of tetramerized lattice deformation proposed in previous study. Apart from diffuse signals can reproduce performing thorough modeling...