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。
High-spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO, and BeO were analyzed by first-principles calculations. The spin-polarized vacancy-induced level is located in the band gap in GaP, ZnO, and BeO. In the nitrides, the stronger exchange coupling forces the vacancy states to be resonant with valence bands,…
We predict a tetragonal ground state for perovskite-structured PbCrO${}_{3}$ from density functional theory (DFT) $+$ $U$ calculations, and explain its anomalously large volume. The predicted structure is stabilized due to orbital ordering of Cr $d$ in the presence of a large tetragonal crystal field, mainly due to of…
A theory of the electronic response in spin and charge disordered media is developed with the particular aim to describe III-V dilute magnetic semiconductors like Ga${}_{1\ensuremath{-}x}$Mn${}_{x}$As. The theory combines a detailed $\mathbf{k}\ifmmode\cdot\else\textperiodcentered\fi{}\mathbf{p}$ description of the va…
Functional polylactide- g -paclitaxel–poly(ethylene glycol), a novel graft polymer–drug conjugate (GPDC) with paclitaxel (PTXL) as the divalent agent to bridge between the degradable polylactide (PLA)-based backbone and hydrophilic poly(ethylene glycol) (PEG) side chains, were prepared by the copper-catalyzed azide–al…
The thermal conductivity of wurtzite and zinc blende indium arsenide nanowires was measured using a microfabricated device, with the crystal structure of each sample controlled during growth and determined by transmission electron microscopy. Nanowires of both phases showed a reduction of the thermal conductivity by a…
Single-phase skutterudite compounds of composition CoSb 2.75 Ge 0.25– x Te x ( x = 0.125–0.20) were synthesized by the traditional melt-quench-anneal technique followed by spark plasma sintering. Rather than filling the skutterudite structure to reduce the thermal conductivity, the aim here is to use disorder on the p…
The latest advances in the area of polyoxometalate (POM)-based inorganic/organic hybrid materials prepared by self-assembly, covalent modification, and supramolecular interactions are presented. This Review is composed of five sections and documents the effect of organic cations on the formation of novel POMs, surfact…
The distribution of Cr atoms in Fe${}_{100\ensuremath{-}x}$Cr${}_{x}$ alloys with $x\ensuremath{\leqslant}25$ within the first two coordination shells, 1NN--2NN, around probe $^{57}\mathrm{Fe}$ atoms was studied using M\"ossbauer spectroscopy. Clear evidence was found that the distribution is not random but instead ch…
Using a formulation of first-principles scattering theory that includes disorder and spin-orbit coupling on an equal footing, we calculate the resistivity $ρ$, spin flip diffusion length $l_{sf}$ and the Gilbert damping parameter $α$ for Ni$_{1-x}$Fe$_x$ substitutional alloys as a function of $x$. For the technologica…
Quasicrystals whose building blocks are of mesoscopic rather than atomic scale have recently been discovered in several soft-matter systems. Contrary to metallurgic quasicrystals whose source of stability remains a question of great debate to this day, we argue that the stability of certain soft-matter quasicrystals c…
A metal shell was used in this study to provide significant enhancement of the up-converted emission from cubic NaYF(4) nanoparticles, creating a valuable composite material for labeling in biology and other applications - use of the cubic form of the material obviates the need to undertake a high temperature transfor…
The lubrication mechanism of concentrated polymer brushes (CPBs) exhibiting ultralow frictional property was investigated. The frictional force and hence the frictional coefficient μ between CPBs of polystyrene (PS) were measured as a function of shear velocity υ and degree of swelling. The degree of swelling was prec…
A pair of magnetic atoms with canted spins ${\mathbf{S}}_{a},{\mathbf{S}}_{b}$ can give rise to an electric dipole moment $\mathbf{P}$. Several forms for the behavior of such a moment have appeared in the theoretical literature, some of which have been invoked to explain experimental results found in various multiferr…
The theoretical description of photoemission spectra of transition metals was greatly improved recently by accounting for the correlations between the d electrons within the local spin density approximation (LSDA) plus dynamical mean field theory (DMFT). We assess the improvement of the LSDA+DMFT over the plain LSDA i…
High-temperature (high-Tc) superconductivity in the copper oxides arises from electron or hole doping of their antiferromagnetic (AF) insulating parent compounds. The evolution of the AF phase with doping and its spatial coexistence with superconductivity are governed by the nature of charge and spin correlations and…
Exposing the (111) surface of the topological insulator Bi2Se3 to carbon monoxide results in strong shifts of the features observed in angle-resolved photoemission. The behavior is very similar to an often reported `aging' effect of the surface and it is concluded that this aging is most likely due to the adsorption o…
Graphene oxide (GO) is an important intermediate to prepare graphene, and it is also a versatile material with various applications. However, despite its importance, the detailed structure of GO is still unclear. For example, previous theoretical studies based on energetics have suggested that hydroxyl chain is an imp…
Nonvolatile bipolar resistive switching has been observed in an Au/BiFeO3/Pt structure, where a Schottky contact and a quasi-Ohmic contact were formed at the Au/BiFeO3 and BiFeO3/Pt interface, respectively. By changing the polarity of the external voltage, the Au/BiFeO3/Pt is switched between two stable resistance sta…
We present a formalism and numerical results for the energy loss of a charged particle scattered at an arbitrary angle from epitaxially grown multilayer graphene (MLG). It is compared with that of free-standing graphene layers. Specifically, we investigated the effect of the substrate induced energy gap on one of the…
Electronic structure and magnetic properties for iron-deficient TlFe${}_{2\ensuremath{-}x}$Se${}_{2}$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe vacancy ordered orthorhombic superstructure, the ground state exhibits a stripelike antiferromagnetic ordering and…