Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure, density of states, and 4$f$ valence state fluctuation of CeB$_{6}$ are calculated in…
The low-energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low-energy band structure of Bi 2 Te 3 , Sb 2 Te 3 , Bi 2 Se 3 and Sb 2 Se 3 in the tetradymite phase. We fi…
Segmented magnetic nanowires are a promising route for the development of three dimensional data storage techniques. Such devices require a control of the coercive field and the coupling mechanisms between individual magnetic elements. In our study, we investigate electrodeposited nanomagnets within host templates usi…
Twisted bilayer graphene offers a unique bilayer two-dimensional-electron system where the layer separation is only in sub-nanometer scale. Unlike Bernal-stacked bilayer, the layer degree of freedom is disentangled from spin and valley, providing eight-fold degeneracy in the low energy states. We have investigated bro…
A simple application of classical density functional theory is derived and applied to a system of polymers grafted to a plane. The system is assumed to have symmetry in directions parallel to the grafting plane hence it being a '1-dimensional' problem. A quick introduction to using propagators in the theory of chains…
Abstract Using the density functional theory (DFT), we systematically study the interfacial interaction in monolayer MX 2 (M = Mo, W; X = S, Se)/CeO 2 heterostructures and its effects on electronic and optical properties. The interfacial interaction in the MX 2 /CeO 2 heterostructures depends largely on chalcogens, an…
The thermodynamic dislocation theory presented in preceding papers is used here to describe shear-banding instabilities. Central ingredients of the theory are a thermodynamically defined effective configurational temperature, and a formula for the plastic deformation rate determined by thermally activated depinning of…
In previous work, molecular dynamics simulations based on a first-principles-derived effective Hamiltonian for $Pb_{1-X}(Sc_{1/2}Nb_{1/2})O_{3-X}$~ (PSN), with nearest-neighbor Pb-O divacancy pairs, was used to calculate $X_{\rm [Pb-O]}$~vs.~T, phase diagrams for PSN with: ideal rock-salt type chemical order; nanoscal…
We have performed electronic state calculations to clarify the initial stage of the oxidation of the Si- and C-faces in 4H-SiC based on the density-functional theory. We investigate how each Si and C atomic site is oxidized on C- and Si-face, and explore most probable reaction pathways, corresponding energy barriers,…
Ultrasound is critical in many areas of medicine including obstetrics, oncology, and cardiology with emerging applications in regenerative medicine. However, one critical limitation of ultrasound is the low contrast of target tissue over background. Here, we describe a novel cup-shaped silica nanoparticle that is remi…
Hepatocarcinoma is the third leading cause of cancer-related deaths around the world. Recently, a novel emerging nanosystem as anticancer therapeutic agents with intrinsic therapeutic properties has been widely used in various medical applications. In this study, surface decoration of functionalized silver nanoparticl…
Supramolecular host-guest interactions are ideal for engineering supramolecular nanoparticles (SNPs), because their modular character offers the possibility of using the same basic SNPs made of very similar building blocks in a variety of applications. The most widely used host is cyclodextrin (CD), therefore, this re…
Abstract: Mesoporous silica nanoparticles (MSNs) are known as carriers with high loading capacity and large functionalizable surface area for target-directed delivery. In this study, a series of docetaxel-loaded folic acid- or methionine-functionalized mesoporous silica nanoparticles (DTX/MSN-FA or DTX/MSN-Met) with l…
The successful development of low-cost, durable electrocatalysts for oxygen reduction reaction (ORR) at intermediate temperatures is critical for broad commercialization of solid oxide fuel cells. Here, we report our findings in design, fabrication, and characterization of a cobalt-free SrFe 0.85 Ti 0.1 Ni 0.05 O 3−δ…
Abstract: To address the limitations of traditional drug delivery, TiO 2 nanotubes (TNTs) are recognized as a promising material for localized drug delivery systems. With regard to the excellent biocompatibility and physicochemical properties, TNTs prepared by a facile electrochemical anodizing process have been used…
Abstract –: The 2007 Recommendations of the International Commission on Radiological Protection (ICRP, 2007) introduced changes that affect the calculation of effective dose, and implied a revision of the dose coefficients for internal exposure, published previously in the Publication 30 series (ICRP, 1979, 1980, 1981…
The use of aliphatic polyesters in drug delivery applications has been a field of significant interest spanning decades. Drug delivery strategies have made abundant use of polyesters in their structures owing to their biocompatibility and biodegradability. The properties afforded from these materials provide many aven…
Abstract In the present work, powder zinc oxide samples were prepared by varying NaOH concentration (0.1 M – 0.4 M) using wet-chemical co-precipitation method. As-synthesized ZnO was characterized using X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), photoluminescence (PL) and Raman spect…
Zinc oxide (ZnO) nanoparticles (NPs) are important materials when making different products like sun screens, textiles, and paints. In the current study, the photocatalytic effect of prepared ZnO NPs from Moringa oleifera (M. oleifera) was evaluated on degradation of crystal violet (CV) dye, which is largely released…
The natural jute fiber can be the effective material to reinforce concrete strength which will not only explore a way to improve the properties of concrete, it will also explore the use of jute and restrict the utilization of polymer which is environmentally detrimental. In Bangladesh, jute is locally available and, h…