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First-principles Study On The Electronic And Optical Properties Of Cubic ABX3 Halide Perovskites

LI Lang、Ji-Hui Yang、Heng-Rui Liu 等 5 位作者2013-08-31arXiv

The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps at R point where the valance band maximum is an anti-bonding state of B s-X p…

Materials Science

Effective-Hamiltonian parameters for \emph{ab initio} energy-level calculations of SrCl$_{2}$:Yb$^{2+}$ and CsCaBr$_{3}$:Yb$^{2+}$

A. J. Salkeld、M. F. Reid、J. -P. R. Wells 等 6 位作者2013-08-31arXiv

Calculated energy levels from recent \emph{ab initio} studies of the electronic structure of SrCl$_{2}$:Yb$^{2+}$ and CsCaBr$_{3}$:Yb$^{2+}$ are fitted with a semi-empirical "crystal-field" Hamiltonian, which acts within the model space $4f^{14} + 4f^{13}5d + 4f^{13}6s$. Parameters are obtained for the minima of the p…

Materials ScienceChemical Physics

Electron carrier-mediated room temperature ferromagnetism in anatase (Ti,Co)O2

Tomoteru Fukumura、Yoshinori Yamada、Kazunori Ueno 等 10 位作者2013-08-31arXiv

Since the discovery of room temperature ferromagnetism in (Ti,Co)O2, the mechanism has been under discussion for a decade. Particularly, the central concern has been whether or not the ferromagnetic exchange interaction is mediated by charge carriers like (Ga,Mn)As. Recent two studies on the control of ferromagnetism…

Materials Science

Simulation study on cavity growth in ductile metal materials under dynamic loading

Aiguo Xu、Guangcai Zhang、Yangjun Ying 等 4 位作者2013-08-31arXiv

Cavity growth in ductile metal materials under dynamic loading is investigated via the material point method. Two typical cavity effects in the region subjected to rarefaction wave are identified: (i) part of material particles flow away from the cavity in comparison to the initial loading velocity, (ii) local regions…

Materials ScienceSoft Condensed Matter

Gram-Scale Synthesis of Catalytic Co9S8 Nanocrystal Ink as a Cathode Material for Spray-Deposited, Large-Area Dye-Sensitized Solar Cells

Shu‐Hao Chang、Ming-De Lu、Yung‐Liang Tung 等 4 位作者2013-08-31ACS Nano

We report the development of Co9S8 nanocrystals as a cost-effective cathode material that can be readily combined with spraying techniques to fabricate large-area dye-sensitized solar cell (DSSC) devices and can be further connected with series or parallel cell architectures to obtain a relatively high output voltage…

Quantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin FilmsCopper-based nanomaterials and applications

Relating Cytotoxicity, Zinc Ions, and Reactive Oxygen in ZnO Nanoparticle–Exposed Human Immune Cells

Cenchao Shen、Simon James、Martin D. de Jonge 等 6 位作者2013-08-31Toxicological Sciences

Although zinc oxide (ZnO) nanoparticles (NPs) have been widely formulated in sunscreens, the relationship between reactive oxygen species (ROS) generation induced by these particles, zinc ions, and cytotoxicity is not clearly understood. This study explores whether these factors can be accurately quantified and relate…

Nanoparticles: synthesis and applicationsHeavy Metal Exposure and ToxicityAdvanced Nanomaterials in Catalysis

Alloy Elements Added in Fe-6.5wt% Si Silicon Steel and their Effect on Ductility and Magnetic Properties

Zhao Cheng、Jing Liu、Wen Si Chen 等 9 位作者2013-08-30Advanced materials research

Fe-6.5wt%Si silicon steel has excellent soft magnetic properties, but its ductility in room temperature is near zero. A lot of researchers tried to improve the ductility by adding alloy elements. In this paper, we summarized the action mechanism and the content of these alloy elements according to the overseas and dom…

Microstructure and Mechanical Properties of SteelsMetallic Glasses and Amorphous AlloysMagnetic Properties and Applications

Preparation and Properties of Fluorinated Poly-Acrylate Emulsion with TPG as Co-Solvent

Chang Yun Deng、Gui Long Xu、Jin Chul Yang 等 4 位作者2013-08-30Advanced materials research

Fluorinated acrylate emulsion was prepared in the presence of TPG as co-solvent, effects of TPG content to the polymerization stability and monomer conversion of the prepared emulsion was studied by the coagulation ratio and conversion rate, respectively. The hydrophobicity and oleophilicity of the polymer film was st…

Surface Modification and SuperhydrophobicityAdvanced Polymer Synthesis and CharacterizationSilicone and Siloxane Chemistry

Preparation and Properties of C/SiC Composites via Liquid Silicon Infiltration Process

Guang De Li、Chang Rui Zhang、Hai Feng Hu 等 4 位作者2013-08-30Advanced materials research

Three-dimensional short carbon fiber felt reinforced C/SiC composites were prepared by the liquid silicon infiltration (LSI) process. The influences of different porosity ratios, carbon coating, and heat treatment of C/C substrates, on the properties of C/SiC composites were studied. The optimized porosity ratio is ca…

Advanced ceramic materials synthesisBoron and Carbon Nanomaterials ResearchAdvanced materials and composites

High Active Cu/SiO<sub>2</sub> Catalyst Prepared by Hydrolysis-Polymerization Method for 2-Butanol Dehydrogenation

Yun Feng Hu、Jun Cai、Guang Shen Jiang 等 6 位作者2013-08-30Advanced materials research

Cu/SiO 2 catalyst by using Na 2 SiO 3 as the silicon source, and the catalytic activity for 2-butanol dehydrogenation was compared with the conventional traditional industrial catalysts (Cu/Al and Cu/Zn). The catalysts were characterized by FTIR and XRD. The copper hydrosilicate was detected as the main phase in the d…

Catalytic Processes in Materials ScienceZeolite Catalysis and SynthesisMesoporous Materials and Catalysis

Enhanced Field Emission Properties of Carbon Nanotube Based Field Emitters by Dynamic Oxidation

Shama Parveen、Samina Husain、Avshish Kumar 等 7 位作者2013-08-30Current Nanoscience

Carbon Nanotubes (CNTs) are purified by Dynamic-oxidation (D-oxidation) technique to enhance the field emission behavior of CNT field emitters. In D-oxidation method, Carbon-type (C-type) impurities are removed out by selective oxidation by heating at constantly increasing temperature in air. It is observed that the t…

Carbon Nanotubes in CompositesGraphene research and applicationsMolecular Junctions and Nanostructures

Biodegradability of Poly (butylene succinate) under Enzymatic Degradation

Bing Sun、Cheng Zhi Chuai、Si Luo 等 5 位作者2013-08-30Advanced materials research

To investigate the biodegradability of PBS, films made of PBS were subjected to enzymatic degradation. The declining thermal stability and XRD diagrams showed that the crystallinity of PBS was reduced after degradation. SEM results confirmed that the mode of enzymatic degradation was surface corrosion. In addition, th…

biodegradable polymer synthesis and propertiesMicroplastics and Plastic PollutionGraphene and Nanomaterials Applications

Facile Synthesis of ZnO Nanoparticles Using Mechanochemical Route and their Structural, Morphological and Thermal Properties

Sung Jae Kim、Faheem Ahmed、Nishat Arshi 等 6 位作者2013-08-30Applied Mechanics and Materials

In the present work, we have prepared ZnO nanoparticles by a two-step mechanochemical synthesis method. The reaction was carried out in a paste state at room temperature with a short grinding time of 20 min. The prepared ZnO nanoparticles were characterized by using x-ray diffraction (XRD), transmission electron micro…

ZnO doping and propertiesGas Sensing Nanomaterials and SensorsCopper-based nanomaterials and applications

Magnetic Properties and High Thermal Conductivity of Al<sub>2</sub>O<sub>3</sub> Ceramics Prepared by Spark Plasma Sintering

Zhen Jia、Xin Tang、Donge Chen 等 5 位作者2013-08-30Advanced materials research

The Al 2 O 3 ceramics with high thermal conductivity prepared the spark plasma sintering (SPS) technology. The structure, image and magnetic properties of the SPS Al 2 O 3 ceramics was characterized by X-ray, field emission scanning electron microscope (FE-SEM) and the vibrating sample magnetometer (VSM) at room tempe…

ZnO doping and propertiesAerogels and thermal insulationChemical and Physical Properties of Materials

Synthesis and Characterization of Melamine Halogen Acid Salts and its Application as Flame Retardant

Yi Tan、Liu Sun、Si Chun Shao 等 5 位作者2013-08-30Advanced materials research

In this paper, a series of novel halogen compounds, melamine halogen acid salts were directly synthesized by melamine and halogen acid in water phase. The chemical structures of melamine halogen acid salts were characterized by Fourier-transform infrared spectroscopy (FT-IR), elemental analysis and 1 H-NMR. Meanwhile,…

Flame retardant materials and properties

The Preparation and Property Research on Laponite-Poly (L-Lactide) Composite Film

Guo Xian Zhou、Ming Wei Yuan、Lin Jiang 等 5 位作者2013-08-30Advanced materials research

The laponite-poly (L-lactide) composite films are prepared by the method of solution blending with polylactide (PLA) and laponite. The result shows that the homogeneous and smooth composite film is prepared with 1, 4-dioxane. Thermogravimetry analysis (TG) and tensile strength studies demonstrate that the thermal stab…

Bone Tissue Engineering MaterialsPolymer Nanocomposites and Propertiesbiodegradable polymer synthesis and properties

Preliminary Results of Copper Based Shape Memory Alloys Analyze Used for MEMS Applications

Nicanor Cimpoeşu、A I Ursanu、Sergiu Stanciu 等 7 位作者2013-08-30Applied Mechanics and Materials

Shape memory alloys (SMAs) are commonly used in micro-electro-mechanical systems (MEMS). Having the unique shape memory, super-elastic affects and now damping capacity SMAs have become an important smart material for a broad range of engineering applications in last years. Copper based SMAs are promising alloys, based…

Shape Memory Alloy TransformationsTopology Optimization in EngineeringLaser and Thermal Forming Techniques

Agardite-(Y), Cu2+6Y(AsO4)3(OH)6·3H2O

Shaunna M. Morrison、Kenneth J. Domanik、Marcus J. Origlieri 等 4 位作者2013-08-30Acta Crystallographica Section E Structure Reports Online

Agardite-(Y), with a refined formula of Cu(2+) 5.70(Y0.69Ca0.31)[(As0.83P0.17)O4]3(OH)6·3H2O [ideally Cu(2+) 6Y(AsO4)3(OH)6·3H2O, hexa-copper(II) yttrium tris-(arsenate) hexa-hydroxide trihydrate], belongs to the mixite mineral group which is characterized by the general formula Cu(2+) 6 A(TO4)3(OH)6·3H2O, where nine-…

Crystal Structures and PropertiesClay minerals and soil interactionsMineralogy and Gemology Studies

Jahn–Teller distortion relaxation across the LaMnO3+Δphase diagram

A. M. L. Lopes、V. S. Amaral、J. G. Correia 等 4 位作者2013-08-30Journal of Physics Condensed Matter

The evolution of the local Jahn-Teller distortion across the LaMnO3+Δ phase diagram was obtained using the perturbed angular correlation local probe technique. We found that upon doping, the local distortion decreases continuously with increasing doping and that no fully Jahn-Teller distorted Mn(3+)O6 octahedra are ob…

Magnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter PhysicsElectronic and Structural Properties of Oxides

Cesium tetrakis(1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-diono)europiate(III): Synthesis, crystal structure, and luminescence properties

Ilya V. Taidakov、С. С. Красносельский、А. Н. Лобанов 等 5 位作者2013-08-30Russian Journal of Coordination Chemistry

Anionic complex Cs+[EuL4]− (I) is synthesized by the reaction of Eu(NO3)3 · 6H2O with 1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (HL) and CsOH in an aqueous-alcohol medium. Unstable adduct Cs+[EuL4]− · 2CH2Cl2 (Ia) is obtained from a solution in CH2Cl2. The structure of complex Ia is determined b…

Luminescence Properties of Advanced MaterialsRadioactive element chemistry and processingLanthanide and Transition Metal Complexes