A5077011909- 2D Materials and Applications
- Heusler alloys: electronic and magnetic properties
- MXene and MAX Phase Materials
- Physics of Superconductivity and Magnetism
- Iron-based superconductors research
- Topological Materials and Phenomena
- Boron and Carbon Nanomaterials Research
- Gas Dynamics and Kinetic Theory
- Perovskite Materials and Applications
- Chalcogenide Semiconductor Thin Films
- Machine Learning in Materials Science
- Graphene research and applications
- Quantum Dots Synthesis And Properties
- Multiferroics and related materials
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Ammonia Synthesis and Nitrogen Reduction
- Electronic and Structural Properties of Oxides
- Metal and Thin Film Mechanics
- Radiative Heat Transfer Studies
- Advanced Chemical Physics Studies
- Muon and positron interactions and applications
- Magnetic and transport properties of perovskites and related materials
- Advanced Combustion Engine Technologies
- Inorganic Chemistry and Materials
Yanshan University
2017-2025
University at Buffalo, State University of New York
2023-2025
Université de Poitiers
2020-2025
Quantum Group (United States)
2025
State Key Laboratory of Metastable Materials Science and Technology
2017-2024
Nanjing University of Aeronautics and Astronautics
2019-2024
Ministry of Industry and Information Technology
2023-2024
Institut de Chimie des Milieux et des Matériaux de Poitiers
2020-2024
Centre National de la Recherche Scientifique
2020-2024
Institut de Chimie
2021
The structure of the material responsible for room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride [Nature, 615, 244 (2023)] has not been conclusively determined. Herein, density functional theory calculations are performed attempt to uncover what it might be. Guided by a range strategies including crystal prediction modifications existing types, we present array Lu-N-H phases that dynamically stable at experimentally relevant pressures....
In light of breakthroughs in superconductivity under high pressure, and considering that record critical temperatures (T c s) across various systems have been achieved the primary challenge for higher T should no longer solely be to increase extreme conditions but also reduce, or ideally eliminate, need applied pressure retaining pressure-induced -enhanced superconductivity. The topological semiconductor Bi 0.5 Sb 1.5 Te 3 (BST) was chosen demonstrate our approach addressing this exploring...
In light of breakthroughs in superconductivity under high pressure, and considering that record critical temperatures (T$_c$s) across various systems have been achieved the primary challenge for higher Tc should no longer solely be to increase T$_c$ extreme conditions but also reduce, or ideally eliminate, need applied pressure retaining pressure-induced -enhanced superconductivity. The topological semiconductor Bi$_{0.5}$Sb$_{1.5}$Te$_3$ (BST) was chosen demonstrate our approach addressing...
Altermagnetism has emerged as a third fundamental category of collinear magnetism, characterized by spin-splitting in symmetry-compensated antiferromagnets, opening new frontiers spintronics and condensed matter physics. Here, based on first-principles calculations, we propose novel altermagnetic semiconductor, the asymmetric Janus V$_2$AsBrO monolayer, which exhibits magnetic easy axis favoring out-of-plane direction N\'{e}el temperature ($T_N$) exceeding room temperature. The system...
Topological nodal line semimetals, hosting one-dimensional Fermi lines with symmetry protection, have become a hot topic in topological quantum matter. Due to the breaking of time reversal magnetic system, require protection by additional symmetries. Here, we report discovery antiferromagnetic type-I and type-II coexisting monolayer ${\mathrm{CrAs}}_{2}$ based on systematic first-principles calculation. Remarkably, is filling enforced nonsymmorphic analog robust against spin-orbital...
In this publication, ab initio evolutionary simulations are employed to predict stable and metastable structures compositions in the binary Sn–N diagram under pressure. We emergence of several (meta)stable SnxNy phases for 11 different upon compression ranging from Sn:N = 2:1, 3:2, 1:1, 3:4, 1:2, 1:3, 1:4, 1:5, 1:6, 1:8, 1:20. Eleven 14 characterized, their atomic electronic discussed on basis advanced orbital electron density analyses, as well by simple models (such Zintl–Klemm, VSEPR,...
Metastable xenon@polynitrogen compounds may be viable under pressure, and layered polynitrogen allotropes persist to ambient pressure up 600 K on decompression after the removal of noble gas.
Ab initio evolutionary structure searches coupled with quasiharmonic calculations predict that the insulating Na hP4 phase transitions to a novel P63/m between 200 GPa at 150 K, and 350 1900 K. is topological semimetal Dirac nodal surface protected by non-symmorphic symmetry, S2z . It characterized localized non-nuclear charge within 1D honeycomb channels 0D cages rendering it an electride. These results highlight complexity of warm dense sodiums electronic free energy landscape emerges...
Abstract BaGa 4 Se 7 is a promising nonlinear optical crystal at infrared frequencies and shows interesting terahertz phonon-polaritons high coefficients for generation. Phonons are the key players in absorptions photon-phonon resonance phenomena frequencies. Here, we study phonon structures of crystal, with polarized Raman spectroscopy theoretical calculations dispersion curves, density states vibration modes. An gap separates modes still or vibrating Ba atoms. We also determine nine...
In this work, we report an ab initio prediction of 12 different solid-state phases based on the combination pentazolate anions (cyclo-N5–) and transition metals (Hf4+, Rh3+, Ir3+, Fe2+, Ni2+, Pd2+, Ag+). To our delight, multiple coordination networks are discovered at ambient high pressure, ranging from one-dimensional to three-dimensional metal–inorganic frameworks. The viability each predicted M(cyclo-N5)x, with x = 1–4, is investigated by verifying their thermodynamic, dynamic, thermal...
In this study, we investigate the potential of 18-crown-6-like two-dimensional (2D)-N8 structure to accommodate electrons from metals without compromising its covalent nitrogen network. Employing crystal prediction enhanced by evolutionary algorithm and density functional theory methodology, successfully predicted existence 16 layered M@2D-N8 complexes a total 39 MN8 systems investigated at 100 GPa (M = s-block Na–Cs, Be–Ba d-block Ag, Au, Cd, Hg, Hf, W, Y). Among those, there are 13...
A large bulk band gap is critical for the applications of quantum spin hall (QSH) insulators in spintronics at room temperature. Based on first-principles calculations, we predict that methyl-functionalized III-Bi monolayers, namely III-Bi-(CH3)2 (III=Ga, In, Tl) thin films, own QSH states with as 0.260, 0.304 and 0.843 eV, respectively, making them suitable room-temperature applications. The topological characteristics are confirmed by s-px,y inversion, invariant Z2, topologically protected...
On the basis of first-principles calculations, we discuss a new class two-dimensional materials-CuXSe2 (X = Cl, Br) nanocomposite monolayers and bilayers-whose bulk parent was experimentally reported in 1969. We show are dynamically, mechanically thermodynamically stable have very small cleavage energies ∼0.26 J m-2, suggesting their exfoliation is feasible. The indirect-gap semiconductors with practically same moderate band gaps 1.74 eV possess extremely anisotropic high carrier mobilities...
Abstract Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended task. In this study, we demonstrate impact of bias on performance a machine model designed predict likelihood synthesizability crystal compounds. The performs binary classification labeled samples. Despite using same architecture for model, showcase how model’s and prediction behavior differs once trained distinct data. We use two sets...
We present results of electronic structure calculations the bulk properties CrAs. The crystalline structures CrAs are investigated by use ab initio with an unbiased swarm structural search under ambient and high pressure. Both double helimagnetic nonmagnetic phases in neutron experiment obtained pressure dependence magnetic phase transition is predicted. $Pnma$ most stable below 33.1 GPa, meanwhile a helimagnetic$\ensuremath{\rightarrow}$antiferromagnetic$\ensuremath{\rightarrow}$nonmagnetic...
The never-elucidated crystal structure of metastable iron disulfide FeS2 resulting from the full deintercalation Li in Li2FeS2 has been cracked thanks to prediction searches based on an evolutionary algorithm combined with first-principles calculations accounting for experimental observations. Besides newly layered C2/m polymorph disulfide, two-dimensional dynamically stable phases are proposed that contain sulfides and/or persulfide S2 motifs.
MASnI3, an organometallic halide, has great potential in the field of lead-free perovskite solar cells. Ultraviolet photons have been shown to generate deep trapping electronic defects mesoporous TiO2-based perovskite, affecting its performance and stability. In this study, structural, electronic, optical properties cubic, tetragonal, hexagonal phases MASnI3 were studied using first-principles calculations. The results indicate that phase possesses a larger indirect bandgap carrier effective...