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 nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, C2-NEB finds it with higher stability and…
The longitudinal spin-Seebeck effect (LSSE) has been investigated for Pt/yttrium iron garnet (YIG) bilayer systems. The magnitude of the voltage induced by the LSSE is found to be sensitive to the Pt/YIG interface condition. We observed large LSSE voltage in a Pt/YIG system with a better crystalline interface, while t…
We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density functional scheme for calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange couplings parameters link…
This paper investigates the impact of electrode geometry on the performance of polymer solar cells (PSCs). The negative electrodes with equal area (0.09 cm 2 ) but different shape (round, oval, square and triangular) are evaluated with respect to short-circuit current density, open-circuit voltage, fill factor and pow…
Multifunctional Biotin-PEG-b-PLL(Mal)-peptide-DOX polymeric micelles were prepared to selectively eliminate cancer cells. The micelles were able to enhance cancer cell uptake via the receptor-mediated endocytosis and respond to the stimulus of cancer cell excessive secreted protease MMP-2 to release the anticancer dru…
Heteroatom‐doped porous carbon materials have attracted much attention because of their extensive application in energy conversion and storage devices. Because the performance of fuel cells and the rate capability of supercapacitors depend significantly on multiple factors, such as electrical conductivity and transpor…
The interfacial free energy between a crystal and a fluid, γcf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring γcf experimentally, computer simulations are often used to study the crystal-fluid interface. Here, we present a novel simulat…
Deep-ultraviolet surface-enhanced Raman scattering (UV-SERS) is a promising technique for bioimaging and detection because many biological molecules possess UV absorption lines leading to strongly resonant Raman scattering. Here, Al nanovoid substrates are developed by combining nanoimprint lithography of etched polym…
Eu3+ and/or Tb3+-doped CaGdAlO4 phosphor samples were synthesized via a conventional high temperature solid-state reaction process. X-Ray diffraction (XRD), transmission electron microscopy (TEM), photoluminescence (PL) as well as cathodoluminescence (CL) spectra were used to characterize the samples. For CaGdAlO4:Tb3…
A magneto-optical survey was conducted for HgCr$_2$O$_4$ powder samples under pulsed high magnetic fields of up to 55 T. Intensity changes in magnetic fields observed for the exciton-magnon-phonon optical transition spectra coincide well with those of magnetization, lattice distortion from X-ray diffraction, and elect…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes tend to have gear-like geometry, and both the (6, 6) and (10, 0) tubes are semicon…
The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl2O3 has been determin…
Topological insulators represent a novel state of matter with surface charge carriers having a massless Dirac dispersion and locked helical spin polarization. Many exciting experiments have been proposed by theory, yet their execution has been hampered by the extrinsic conductivity associated with the unavoidable pres…
Although poorly understood, cation-exchange reactions are increasingly used to dope or transform colloidal semiconductor nanocrystals (quantum dots). We use density-functional theory and kinetic Monte Carlo simulations to develop a microscopic theory that explains structural, optical, and electronic changes observed e…
${\mathrm{YTiO}}_{3}$, as a prototypical Mott insulator, has been the subject of numerous experimental investigations of its electronic structure. The onset of absorption in optical conductivity measurements has generally been interpreted to be due to interband transitions at the fundamental gap. Here we reexamine the…
Cr2Ge2Te6 has been of interest for decades, as it is one of only a few ferromagnetic insulators. Recently, this material has been revisited due to its potential as a substrate for Bi2Te3, a topological insulator. This enables the possibility of studying the anomalous quantum Hall effect in topological insulators, and…
Topological insulators (TIs) are a new class of matter characterized by the unique electronic properties of an insulating bulk and metallic boundaries arising from non-trivial bulk band topology. While the surfaces of TIs have been well studied, the interface between TIs and semiconductors may not only be more technol…
High-resolution porous structures of catalyst layer (CL) with multicomponent in proton exchange membrane fuel cells are reconstructed using a reconstruction method called quartet structure generation set. Characterization analyses of nanoscale structures are implemented including pore size distribution, specific area…
We present a direct spectroscopic observation of a shallow hydrogenlike muonium state in SrTiO(3) which confirms the theoretical prediction that interstitial hydrogen may act as a shallow donor in this material. The formation of this muonium state is temperature dependent and appears below ∼ 70K. From the temperature…
Many-body calculations for multi-orbital systems at present typically employ Slater or Kanamori interactions which implicitly assume a full rotational invariance of the orbitals, whereas the real crystal has a lower symmetry. In cubic symmetry, the low-energy ${t}_{2g}$ orbitals have an on-site Kanamori interaction, a…