A5100626704- ZnO doping and properties
- Boron and Carbon Nanomaterials Research
- High-pressure geophysics and materials
- Gas Sensing Nanomaterials and Sensors
- Copper-based nanomaterials and applications
- Magnetic properties of thin films
- MXene and MAX Phase Materials
- Magnetic and transport properties of perovskites and related materials
- Graphene research and applications
- Magnetic Properties and Applications
- Geological and Geochemical Analysis
- Advanced Condensed Matter Physics
- Multiferroics and related materials
- 2D Materials and Applications
- Metal and Thin Film Mechanics
- Heusler alloys: electronic and magnetic properties
- Advanced Chemical Physics Studies
- Electronic and Structural Properties of Oxides
- Chalcogenide Semiconductor Thin Films
- Ga2O3 and related materials
- Hydrogen Storage and Materials
- Inorganic Chemistry and Materials
- Crystal Structures and Properties
- Solid-state spectroscopy and crystallography
- Advanced Semiconductor Detectors and Materials
China University of Geosciences
2014-2024
State Council of the People's Republic of China
2017
National University of Singapore
2011-2013
Zen-Noh (Japan)
2010
The magnetization and magnetic anisotropy of FeCo/MgO(001) thin film under electric field were investigated by the first-principles calculations. Three different interface configurations considered: Co/Fe/MgO, Fe/Co/MgO, FeCo/FeCo/MgO. It was found that perpendicular preferred for all enhanced with increasing field, which consistent experimental results. Furthermore, our calculations indicated FeCo/FeCo/MgO most stable configuration had largest energy. results also showed Fe/Co/MgO larger...
Abstract (Mg,Fe)SiO 3 is primarily located in the mantle and has a substantial impact on geophysical geochemical processes. Here, we employ molecular dynamics simulations to investigate structural transport properties of with varying iron contents at temperatures up 5000 K pressures 135 GPa. We thoroughly examine effects pressure, temperature, content bond lengths, coordination numbers, viscosities, electrical conductivities . Our calculations indicate that increase pressure leads shortening...
We present a stoichiometry-dependent structural phase transition in SrRuO3 film on SrTiO3 substrate. The oxygen stoichiometry the films was varied by changing partial pressure P(O2) during deposition process. For with ≥ 60 mTorr, they exhibited pseudo-orthorhombic structure in-plane uniaxial magnetic anisotropy. On other hand for ≤ 45 tetragonal perpendicular anisotropy stabilized at room temperature. big difference of these two phases shown to be closely linked their respective RuO6...
Doping metal heteroatoms is an effective strategy to regulate the geometric and electronic structure of boron based nanoclusters. However, exploration ground state structures metal-boron-based nanoclusters still a challenge duo complexity bonding interactions between heterogeneous atoms cluster number isomers on potential energy surface increases exponentially with size. Here, we use CALYPSO structural search method in combination density functional theory calculations study geometries...
Recent experiments and computer simulation studies on nanoconfined ionic liquids (ILs) have shifted the focus from perpendicular to lateral distribution, understanding of which is crucial for IL performance in field energy storage systems tribology. In this article, structure 1-ethyl-3-methylimidazolium bromide, [Emim][Br], confined by a hydroxyl group functionalized surface kaolinite plates has been studied molecular dynamics simulation. Depending degree confinement, anion can pack into...
The magnetic anisotropy of the FeCo/MgO(001) thin films with effects thickness, electric field, and strain in-plane lattice constant were investigated by first-principles calculations. thickness dependence FeCo ultrathin in range one to four monolayers was explored, one, three, preferred easy axis magnetization, while film two occupied perpendicular anisotropy. In presence an energies for all could be enhanced; moreover, transition magnetization from out-of-plane also obtained, field related...
It is demonstrated that an asymmetric Fabry-Pérot fiber-optic pressure sensor capable to precisely measure liquid levels. They are directly proportional pressures can modulate cavity length of cavity. As a result, the operate over linear region interference fringe enables liquid-levels interrogation by measuring reflected intensity. Experimental results show resolving power 0.4 mm, sensitivity 2.4 mV/mm, and precision 1 mm range 2.3 m (water) be achieved. The levels accurately, continuously,...
Epitaxial SrRuO3 films were grown under different oxygen partial pressures inducing amounts of vacancies. In spite microstructural disorders, a considerable improvement in the conductivity was observed at ambient temperature with increasing The vacancies are responsible for by enhancing orbital overlap between Ru dz2 and O pz orbitals. finding indicates that vacancy plays an important role determining transport properties perovskite oxides, modifying their electronic structures.
The adsorption of hydrogen molecules on titanium-decorated (Ti-decorated) single-layer and bilayer graphenes is studied using density functional theory (DFT) with the relativistic effect. Both local approximation (LDA) generalized gradient (GGA) are used for obtaining region energy H2 Ti-decorated graphene. We find that a graphene layer titanium (Ti) atoms adsorbed both sides can store up to 9.51 wt% average in range from −0.170 eV −0.518 eV. Based criterion, we chemisorption predominant...
The electronic structure and optical properties of pure Al_and Mg-doped cubic-blende GaN have been studied based on the density functional theory generalized gradient approximation method. relationship between distribution states their structures has analyzed.The dielectric function complex refractive index doping system obtained. calculation results indicate that hole concentration is increased Mg-doping markedly enhanced conductivity material.But carrier Al-doped not changed bandgap...
Ammonia is the most stable compound of nitrogen and hydrogen at ambient pressure. However, chemical reaction more complex difficult to explore high pressures. Here, we have performed extensively structural searches ammonia-hydrogen compounds based on particle swarm optimization algorithms first principles calculations. The calculated results show that main products under pressure can be divided into two categories: high-energy density material (HEDM) storage (HSM). Three different phases...
TiN was investigated as a potential spacer material in L10-FePt based pseudo spin valves (PSV). PSVs with the structure MgO/L10-Fe50Pt50 (20 nm)/TiN (5 nm)/L10-Fe50Pt50 (x nm) were fabricated, where x varied from 5 to 20 nm. The highest giant magnetoresistance (GMR) ratio of 0.61% obtained for PSV top thickness Contributions GMR arose both dependent scattering at FePt/TiN interfaces and domain wall resistivity. Magnon also observed fabricated PSVs.
Abstract The effects of the spin transition on electronic structure, thermal expansivity and lattice conductivity ferropericlase are studied by first principles calculations at high pressures. structures indicate that is an insulator for high-spin low-spin states. Combined with quasiharmonic approximation, our show larger in state than ambient pressure, while magnitude exhibits a crossover between increasing pressure. calculated drastic reduction upon inclusion ferrous iron, which consistent...