A5101901096- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Boron and Carbon Nanomaterials Research
- Hydrogen Storage and Materials
- High-pressure geophysics and materials
- 2D Materials and Applications
- Diamond and Carbon-based Materials Research
- Glass properties and applications
- Luminescence Properties of Advanced Materials
- Superconductivity in MgB2 and Alloys
- Rare-earth and actinide compounds
- Iron-based superconductors research
- Graphene research and applications
- Solid State Laser Technologies
- Inorganic Chemistry and Materials
- Machine Learning in Materials Science
- MXene and MAX Phase Materials
- Thermal properties of materials
- Metal-Organic Frameworks: Synthesis and Applications
- Petroleum Processing and Analysis
- Phase-change materials and chalcogenides
- Hydrocarbon exploration and reservoir analysis
- Surface and Thin Film Phenomena
- Magnetic and transport properties of perovskites and related materials
- Crystallography and molecular interactions
Southern University of Science and Technology
2023-2024
Henan University of Technology
2023-2024
Yanshan University
2017-2023
Daqing Oilfield General Hospital
2023
Inner Mongolia University
2014
Hitachi (Netherlands)
2010
Ningbo University
2006-2007
The study of superconductivity in compressed hydrides is great interest due to measurements high critical temperatures $({T}_{c})$ the vicinity room temperature, beginning with observations ${\mathrm{LaH}}_{10}$ at 170--190 GPa. However, pressures required for synthesis these high-${T}_{c}$ superconducting currently remain extremely high. Here we show investigation crystal structures and La-B-H system under pressure particle-swarm intelligence structure-searches methods combination...
The high-pressure phases and superconductivity of ${\mathrm{CaYH}}_{12}$ have been explored by using a particle swarm optimization structure prediction methodology in combination with first-principles calculations. Our results show that becomes stable cubic $Fd\overline{3}m$ above 170 GPa, where metal atoms form body-centered-cubic (bcc) lattices hydrogens occupy all the tetrahedral interstices these bcc lattices, completing sodalitelike cages. electron-phonon coupling calculations indicate...
Since the discovery of hydride superconductors, a significant challenge has been to reduce pressure required for their stabilization. In this context, we propose that alloying could be an effective strategy achieve this. We focus on series alloyed hydrides with AMH6 composition, which can made via A15 AH3 (A = Al or Ga) M (M group ⅢB IVB metal), and study behavior under pressure. Seven them are predicted maintain A15-type structure, similar pressure, providing platform studying effects...
As the only semiconductor material exhibiting ultrahigh thermal conductivity under ambient conditions, cubic boron arsenide (BAs) is currently attracting great interest. Thanks to development of high-quality BAs single crystal growth techniques, investigation its basic physical properties has now become possible. Here, mechanical crystals are studied by experimental measurements combined with first-principles calculations. A Vickers hardness 22 GPa suggests that a hard material, although not...
We have performed a systematic study on the crystal structures and electronic properties of two ternary hydrides, ${\mathrm{YSH}}_{6}$ ${\mathrm{LaSH}}_{6}$, under pressure, using particle swarm optimization method first-principles calculations. As result extensive structure searches, metallic ${\mathrm{LaSH}}_{6}$ are thermodynamically stable between 195--237 170--300 GPa, respectively. Interestingly, in eight neighboring hydrogen atoms form octagons, octagons different layers connected by...
Creating carrier reservoirs in layered compounds can effectively tune the density, which often induces a variety of emergent properties. Based on solid-ion-conductor gating technique, we successfully induce superconductivity 4.8 K ultrathin Li-intercalated ${\mathrm{SnSe}}_{2}$ samples. The ${\mathrm{Li}}^{+}$ ions are driven between interspacing layers and form single reservoir layer to provide electrons. In addition, domelike ${T}_{c}$ is found through substituting S for Se, where optimal...
Zinc-blende (zb) boron arsenide (BAs) has been confirmed to have impressively high thermal conductivity. However, studies on its phase transitions under pressure few. Here, through a recently developed structure search method, we predicted that many polytypes with the structural features of cubic and hexagonal diamond, which are known be unstable even up very pressures for carbon nitride, can become stable at low might retained ambient conditions. Moreover, some these BAs calculated...
For anisotropic magneto-resistance (AMR) effect, its value synergistically depends on the magnitudes of (MR) and magneto-crystalline anisotropy energy (MAE) simultaneously. In a magnetic material, concurrence gigantic AMR MR signals is rather difficult due to weak spin-lattice coupling small MAE. Here we report considerable magneto-transport effect in layered A-type antiferromagnetic (AFM) NaCrTe2 by realigning spin configurations. By applying H, antiparallel spins adjacent layers are...
The crystal structures and properties of boron-silicon (B-Si) compounds under pressure have been systematically explored using particle swarm optimization structure prediction method in combination with first-principles calculations. Three new stoichiometries, ${\mathrm{B}}_{2}\mathrm{Si}$, BSi, ${\mathrm{BSi}}_{2}$, are predicted to be stable gradually pressure, where increasing favors the formation silicon rich B-Si compounds. In boron-rich compounds, network boron atoms changes from...
Two new three-dimensional microporous carbon allotropes consisting of whorl chains connected by cumulative double bonds in a sp–sp<sup>2</sup> hybrid framework have been proposed this study.
Si3C is predicted to take on a diamond type structure (space group: I4̅2d), at P = 1 atm, consistent with the experimental results cubic Si0.75C0.25 alloy. This computed be semiconductor direct band gap of about 1.3 eV, within desired values. Under pressure, may transform metastable metallic R3̅m-2 and R3̅m-3 structures 25 250 GPa, respectively. Both are layered six-coordinate Si unusual carbon atoms. The R3̅m-1 both estimated superconductors Tc few Kelvin. first time that superconductivity...
Abstract We have systematically explored the crystal structures of alkaline-earth metal sulfides under pressure by using a swarm-intelligence structural prediction method. At low pressures we successfully reproduced their known and phase transition sequences. Under high pressure, MgS is predicted to transform from B28 β -NbP-type structure at 262 GPa. CaS SrS present same sequence, B2 structure, while BaS Imma structure. The actually similar as it can be seen modulated distortion latter...
Abstract The modular assembly of organic molecules commonly guides the design metal–organic frameworks (MOFs), yet systematic exploration inorganic building blocks remains limited. Given promising applications in catalytic reactions and topological materials, study metal–inorganic (MIFs)—which fundamentally differ from well‐established MOFs—has become urgent. This introduces a strategy for designing MIFs using host atom‐centered blocks, applied to platinum–Phosphorus (Pt–P) system. By...
The electronic band structure and phonon dispersion of wurtzite BN are studied by the first principle calculations. local density approximation (LDA) generalized gradient (GGA) exchange-correlation potentials applied in calculations compared. computational results for states with indirect gaps as well dispersive curves obtained. corresponding dielectric thermodynamic properties discussed. conclusions consistent other theoretical experimental data.
Ever since hydrogen-based superconductors have been actively considered as candidates for room-temperature superconductors, binary hydrides almost completely explored theoretically. Now researchers are turning their interest to ternary hydrides. However, the enormous compositional and structural possibilities in hydride space limit search efficiency. Here, using an advanced crystal structure method combined with first-principles calculations, a series of AXH6 (MgPH6, MgAsH6, CaSbH6, CaSnH6,...