A5003603605- Magnetic and transport properties of perovskites and related materials
- Electronic and Structural Properties of Oxides
- Advanced Condensed Matter Physics
- Advanced Photocatalysis Techniques
- Ferroelectric and Piezoelectric Materials
- Machine Learning in Materials Science
- Perovskite Materials and Applications
- Physics of Superconductivity and Magnetism
- Topological Materials and Phenomena
- Multiferroics and related materials
- 2D Materials and Applications
- Semiconductor materials and devices
- Ferroelectric and Negative Capacitance Devices
- Graphene research and applications
- Conducting polymers and applications
- Gas Sensing Nanomaterials and Sensors
- Iron-based superconductors research
- X-ray Diffraction in Crystallography
- Organic Electronics and Photovoltaics
- Rare-earth and actinide compounds
- Quantum and electron transport phenomena
- MXene and MAX Phase Materials
- TiO2 Photocatalysis and Solar Cells
- Quantum Dots Synthesis And Properties
- Thermal Expansion and Ionic Conductivity
University of Science and Technology of China
2024-2025
Chinese Academy of Sciences
2017-2025
Ningbo Institute of Industrial Technology
2017-2025
Guangdong Province Women and Children Hospital
2016-2025
Suzhou University of Science and Technology
2024-2025
Nanjing University
2025
University of Chinese Academy of Sciences
2018-2024
Suzhou Research Institute
2024
Southern University of Science and Technology
2024
Yangzhou University
2024
Diverse interlayer tunability of physical properties two-dimensional layers mostly lies in the covalent-like quasi-bonding that is significant electronic structures but rather weak for energetics. Such characteristics result various stacking orders are energetically comparable may significantly differ terms structures, e.g. magnetism. Inspired by several recent experiments showing anti-ferromagnetically coupled CrI3 bilayers, we carried out first-principles calculations bilayers. We found...
The theoretical understanding of the spin-orbit coupling (SOC) effects at LaAlO$_{3}$/SrTiO$_{3}$ interfaces and SrTiO$_{3}$ surfaces is still in its infancy. We perform first-principles density-functional-theory calculations derive from these a simple tight-binding Hamiltonian, through Wannier function projection group analysis. find striking differences to standard Rashba theory for semiconductor heterostructures due multi-orbital effects: by far biggest SOC effect crossing point $xy$ $yz$...
Following the discovery of superconductivity in cuprates and seminal work by Anderson, theoretical efforts to understand high-temperature have been focusing a large extent on simple model: one-band Hubbard model. However, superconducting need be doped, doped holes go into oxygen orbitals. This requires more elaborate multi-band model such as three-orbital Emery The recently discovered nickelate superconductors appear, at first glance, even complicated multi-orbital systems. Here, we analyse...
Manipulating physical properties using the spin degree of freedom constitutes a major part modern condensed matter physics and is very important for spintronics devices. Using newly discovered two dimensional van der Waals ferromagnetic CrI3 as prototypic material, we theoretically demonstrated giant magneto band-structure (GMB) effect whereby change magnetization direction significantly modifies electronic band structure. Our density functional theory calculations model analysis reveal that...
Superconducting nickelates appear to be difficult synthesize. Since the chemical reduction of ABO_{3} [rare earth (A), transition metal (B)] with CaH_{2} may result in both ABO_{2} and ABO_{2}H, we calculate topotactic H binding energy by density functional theory (DFT). We find intercalating energetically favorable for LaNiO_{2} but not Sr-doped NdNiO_{2}. This has dramatic consequences electronic structure as determined DFT+dynamical mean field theory: that 3d^{9} is similar (doped)...
Ferroelectric materials have switchable electrical polarization that is appealing for high-density nonvolatile memories. However, inevitable fatigue hinders practical applications of these materials. Fatigue-free ferroelectric switching could dramatically improve the endurance such devices. We report a fatigue-free system based on sliding ferroelectricity bilayer 3R molybdenum disulfide (3R-MoS 2 ). The memory performance this device does not show wake-up effect at low cycles or substantial...
The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with accuracy of ab initio electronic structure methods. However, model generation process remains a bottleneck for large-scale applications. We propose shift towards model-centric ecosystem, wherein large (LAM), pre-trained across multiple...
Using first-principles density-functional-theory calculations, we find a strong position and thickness dependence of the formation energy oxygen vacancies in ${\text{LaAlO}}_{3}\ensuremath{\mid}{\text{SrTiO}}_{3}$ $(\text{LAO}\ensuremath{\mid}\text{STO})$ multilayers interpret this with an analytical capacitor model. Oxygen are preferentially formed at $p$-type $\text{SrO}\ensuremath{\mid}{\text{AlO}}_{2}$ rather than $n$-type $\text{LaO}\ensuremath{\mid}{\text{TiO}}_{2}$ interfaces; excess...
Background: Imbalances in gut microbiota composition are linked to hypertension, host metabolic abnormalities, systemic inflammation, and other conditions. In the present study, we examined changes of women with early-onset preeclampsia (PE) normotensive, uncomplicated pregnant during late pregnancy at 1 week 6 weeks postpartum. Methods: Gut profiles PE healthy third trimester postpartum were assessed by 16S rRNA gene amplicon sequencing. Plasma levels interleukin-6 (IL-6), intestinal fatty...
The discovery of infinite layer nickelate superconductor marks the new era in field superconductivity. In rare-earth (Re) nickelates ReNiO2, although Ni is also d9 electronic configuration, analogous to Cu cuprates, whether structures infinite-layer are same as cuprate and possess single band feature well still open questions. To illustrate structure nickelate, we perform first principle calculations LaNiO2 NdNiO2 compounds compare them with that CaCuO2 using hybrid functional method...
Unlike time-reversal topological insulators, surface metallic states with Dirac cone dispersion in the recently discovered crystalline insulators (TCIs) are protected by crystal symmetry. To date, TCI behaviors have been observed SnTe and related alloys Pb${}_{1\ensuremath{-}x}$Sn${}_{x}$Se/Te, which incorporate heavy elements large spin-orbit coupling (SOC). Here, combining first-principles ab initio tight-binding calculations, we report formation of a relatively lighter rocksalt SnS SnSe....
Two-dimensional electron gases (2DEGs) at oxide heterostructures are attracting considerable attention, as these might one day substitute conventional semiconductors least for some functionalities. Here we present a minimal setup such 2DEG--the SrTiO3(110)-(4 × 1) surface, natively terminated with monolayer of tetrahedrally coordinated titania. Oxygen vacancies induced by synchrotron radiation migrate underneath this overlayer; leads to confining potential and doping that 2DEG develops. Our...
The two-dimensional metal forming at the interface between an oxide insulator and SrTiO3 provides new opportunities for electronics. However, quantum Hall effect, one of most fascinating effects electrons confined in two dimensions, remains underexplored these complex heterointerfaces. Here, we report experimental observation quantized resistance a heterointerface based on modulation-doped amorphous-LaAlO$_{3}$/SrTiO$_{3}$ heterostructure, which exhibits both high electron mobility exceeding...
Akin to three dimensional (3D) multiferroics, two (2D) piezoelectric materials with intrinsic magnetic properties are promising applications in nanoscale spintronic devices. In this study, 2D transition metal dichalcogenides (VS2, VSe2, and Janus-VSSe) have been investigated by the first principles method for their structural, magnetic, electronic, properties. H type Janus-VSSe has shown be more stable than T type, dynamically through phonon frequency analysis. Our calculations show that is...
Abstract Nanoscale manipulation of materials' physicochemical properties offers distinguished possibility to the development novel electronic devices with ultrasmall dimension, fast operation speed, and low energy consumption characteristics. This is especially important as present semiconductor manufacturing technique approaching end miniaturization campaign in near future. Here, a superior metal–insulator transition (MIT) 1D VO 2 nanochannel constructed through an electric‐field‐induced...
Hafnia-based compounds have considerable potential for use in nanoelectronics due to their compatibility with complementary metal-oxide-semiconductor devices and robust ferroelectricity at nanoscale sizes. However, the unexpected this class of often remains elusive polymorphic nature hafnia, as well lack suitable methods characterization mixed/complex phases hafnia thin films. Herein, preparation centimeter-scale, crack-free, freestanding Hf0.5 Zr0.5 O2 (HZO) nanomembranes that are suited...
The discovery of ferroelectric ${\mathrm{HfO}}_{2}$ in thin films and more recently bulk is an important breakthrough because its silicon compatibility unexpectedly persistent polarization at low dimensions, but the origin ferroelectricity still under debate. stabilization metastable polar orthorhombic phase was often considered as cumulative result various extrinsic factors such stress, grain boundary, oxygen vacancies well transition kinetics during annealing process. We propose a...
We review the electronic structure of nickelate superconductors with and without effects correlations. As a minimal model, we identify one-band Hubbard model for Ni 3 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"...
Strontium titanate ($\mathrm{SrTi}{\mathrm{O}}_{3}$) is regarded as an essential material for oxide electronics. One of its many remarkable features the subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic to low-temperature tetragonal phase. Classical molecular dynamics (MD) simulation efficient technique reveal atomistic but application often limited accuracy empirical interatomic potentials. Here, we develop accurate deep potential...