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。
Relatively low electron mobility has been thought to be a key factor that limits the overall photocatalytic performance of BiVO4, but the behavior of electrons has not been fully elucidated. We examine electron localization and transport in BiVO4 using hybrid density functional theory calculations. An excess electron…
The new release of the computer program packageWinXPRO v.3xfor determination of the crystal properties from parameters of the multipole-modeled experimental electron density and anharmonic atomic displacement coefficients is described. The set of properties is significantly extended by using the density functional and…
Through a facile and effective seeding polymerization reaction via a one-step redox/complexation process, which took place in aqueous medium at ambient temperature, silver nanoparticles (Ag NPs) embedded polyaniline nanofiber (PANI NF) networks were synthesized as antibacterial agents. During the reaction, not only NF…
We present a non-diagonal phase field model for phase transformations with unequal but finite diffusivities in the two phases. This model allows to recover the desired boundary conditions at the interface, and especially the elimination of the artificial surface diffusion effect. The model is non-diagonal since it inc…
Here we explore the applicability of the two current model in understanding the transport behavior of Fe 2 CoSi compound by using the first principles calculations in combination with the Boltzmann transport theory. The spin-unpolarized calculation shows large density of states (DOS) at Fermi level (E F) and is unable…
We have measured the spin torques of beta-Tantalum / Co20Fe60B20 bilayers versus Ta thickness at room temperature using an FMR technique. The spin Hall coefficient was calculated both from the observed change in damping coefficient of the ferromagnet with Ta thickness, and from the ratio of the symmetric and anti-symm…
Using first-principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk ${\mathrm{TiS}}_{2}$ by applying uniform biaxial tensile strain. This electronic phase transition is triggered by charge transfer from Ti to S, which eventually reduces the overlap…
Quantum information processing and integrated nanophotonics require robust generation of single photon emitters on demand. In this work, we demonstrate that diamond films grown on a silicon substrate by microwave plasma chemical vapor deposition can host bright, narrowband single photon emitters in the visible—near in…
Cohesive interactions between filamentous molecules have broad implications for a range of biological and synthetic materials. While long-standing theoretical approaches have addressed the problem of inter-filament forces from the limit of infinitely rigid rods, the ability of flexible filaments to deform intra-filame…
It is an ongoing pursuit to use metal as a channel material in a field effect transistor. All metallic transistor can be fabricated from pristine semimetallic Dirac materials (such as graphene, silicene, and germanene), but the on/off current ratio is very low. In a vertical heterostructure composed by two Dirac mater…
In the present paper, biosynthesis of silver nanoparticles using Zizyphus xylopyrus bark extract is reported. Z. xylopyrus bark extract is efficiently used for the biosynthesis of silver nanoparticles. UV–Visible spectroscopy showed surface plasmon resonance peaks in the range 413–420 nm confirming the formation of si…
Graphene nanoscroll (GNS) is an important one-dimensional tubular form of graphitic carbon with characteristic open topology. It has been predicted to possess extraordinary properties that are significantly different from the analogical multiwalled carbon nanotubes. However, comprehensive experimental investigations o…
Biodegradable, a new revolutionary concept, is shaping the future design of biomedical implants that need to serve only as a temporary scaffold. Magnesium appears to be the most promising biodegradable metal, but challenges remain in its corrosion-controlling and uncertain biocompatibility. In this work, we employ che…
The preparation and characterization of several zinc and magnesium complexes bearing chiral aminophenolate ligands, [( S )- or ( R )-L]ZnN(SiMe 3 ) 2 ( 1, 2 ), [( S )- or ( R )-L]ZnO t Bu ( 3, 4 ) and [( S )- or ( R )-L]MgN(SiMe 3 ) 2 ( 5, 6 ) (( S )- or ( R )-L = ( S )- or ( R )-2-{ N -benzyl -N -[(1- n butyl-2-pyrro…
We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions from Wannier90. Due to the wide application of Wannier90 package and the…
The highest-temperature superconductors are electronically inhomogeneous at the nanoscale, suggesting the existence of a local variable that could be harnessed to enhance the superconducting pairing. Here we report the relationship between local doping and local strain in the cuprate superconductor Bi(2)Sr(2)CaCu(2)O(…
We investigate exciton dynamics in WSe2 bilayers in time-resolved photoluminescence (PL) spectroscopy. Fast PL emission times are recorded for both the direct exciton with τD ≲ 3 ps and the indirect optical transition with τI ≈ 25 ps. For temperatures between 4 to 150 K τI remains constant. Following polarized laser e…
We report the concept of a near-field memory device based on the radiative bistability effect in the system of two closely separated parallel plates of SiO$_2$ and VO$_2$ which exchange heat by thermal radiation in vacuum. We demonstrate that the VO$_2$ plate, having metal-insulator transition at 340 K, has two thermo…
On the basis of density functional calculations, we demonstrate a significant difference in oxidation patterns between graphene and graphite and the formation of defects after oxidation. Step-by-step modeling demonstrates that oxidation of 80% of the graphite surface is favorable. Oxidation above half of the graphite…
New detailed angle-resolved photoemission data are presented, revealing the existence of an Mn-induced state that extends into the band gap of GaAs. In sharp contrast to recent reports we observe that the state is highly dispersive. Spin resolved photoemission shows that the band is spin polarized even at room tempera…