Materials Literature
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We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr2O4 within density-functional theory. By mapping local spin density approximation plus Hubbard U (LSDA + U) phonon calculations onto a Heisenberg-like model, we developed a method to calculate exchange der…
The recently developed Nonrandom Two-Liquid Segment Activity Coefficient (NRTL−SAC) model [reported by Chen and Song, Ind. Eng. Chem. Res . 2004, 43, 8354] offers a practical thermodynamic framework to predict drug solubility in a wide range of solvents, based on a small initial set of measured solubility data. The mo…
[reaction: see text] Click chemistry has been successfully applied in the synthesis of a bay region tetraboron-dipyrrin (BODIPY) appended perylenediimide (PDI). This light-harvesting molecule presents a large cross section for the absorption of light in the visible region. Excitation energy is efficiently channeled to…
We study phonon-induced relaxation of quantum states of a particle (e.g., electron or proton) in a rigid double-well potential in a solid. Relaxation rate due to Raman two-phonon processes have been computed. We show that in a two-state limit, symmetry arguments allow one to express these rates in terms of independent…
Spin-phonon relaxation due to two-phonon processes of a spin cluster embedded in an elastic medium has been studied. For the case of uniaxial anisotropy, relaxation rates due to Raman processes and processes involving the emission of two phonons have been obtained. For a biaxial spin Hamiltonian, the rates of transiti…
We propose a model with few parameters for vacancy-induced ferromagnetism based on a correlated model for oxygen orbitals with random potentials representing cation vacancies. For certain potentials, moments appear on oxygen sites near defects. Treating the randomness exactly, we calculate the magnetic couplings betwe…
Room-temperature Raman scattering has been measured in barium tungstate (BaWO4) up to 16 GPa. We report the pressure dependence of all the Raman-active first-order phonons of the tetragonal scheelite phase (BaWO4-I, space group I41/a), which is stable at normal conditions. As pressure increases the Raman spectrum unde…
If history teaches us anything, it is that the next breakthrough in superconductivity will not be the result of surveying the history of past breakthroughs, as they have almost always been a matter of serendipity resulting from undirected exploration into new materials. Still, there is reason to reflect on recent adva…
Zinc oxide, a wide-gap semiconductor, typically exhibits n-type conductivity even when nominally undoped. The nature of the donor is contentious, but hydrogen is a prime candidate. We present ab initio calculations of the migration barrier for H, yielding a barrier of less than approximately 0.5 eV. This indicates iso…
Novel cost-effective electrospun nanofibrous membrane is established for wound dressing and allogeneic cultured dermal substitute through the cultivation of human dermal fibroblast for skin defects. Synthetic polymers are generally used for tissue engineering and drug delivery applications because of their remarkable…
Closed-shell carbon nanostructures, such as carbon onions, have been shown to act as self-contracting high-pressure cells under electron irradiation. We report that controlled irradiation of multiwalled carbon nanotubes can cause large pressure buildup within the nanotube cores that can plastically deform, extrude, an…
Abstract A straightforward method is investigated for controlling and reinitiating the growth of single‐crystalline Au nanoprisms. This work is based on seeding methodology, and depends on the slow reduction of metal ions onto the surface of a growing nanoprism. In this manner, we can tailor the edge length of Au nano…
Exploration on the compounds in the selenite-borate system led to the discovery of a new second-order NLO material, Se2B2O7, with a SHG efficiency of about 2.2 times that of KDP (KH2PO4). Its structure features a 3D network with helical tunnels, and it is transparent in the UV and visible region. The compound is a wid…
We report on the use of amines as reducing agents in the formation of gold nanoparticles. We can predict whether the amines will function as reducing agents in this reaction based on their redox properties. The kinetics of AuNP formation can be understood in terms of Marcus electron transfer theory, where the slower r…
Ferroelectric transition has been detected in a ferrimagnetic spinel oxide of CoCr2O4 upon the transition to the conical spin order below 25 K. The direction [110] of the spontaneous polarization is normal to both the magnetization easy axis [001] and to the propagation axis [110] of the transverse spiral component, i…
An invisibility device should guide light around an object as if nothing were there, regardless of where the light comes from. Ideal invisibility devices are impossible, owing to the wave nature of light. This study develops a general recipe for the design of media that create perfect invisibility within the accuracy…
Using the freedom of design that metamaterials provide, we show how electromagnetic fields can be redirected at will and propose a design strategy. The conserved fields-electric displacement field D, magnetic induction field B, and Poynting vector B-are all displaced in a consistent manner. A simple illustration is gi…
The paper presents an iron-57 M\"ossbauer spectral study of $R{\mathrm{Fe}}_{11.5}{\mathrm{Ta}}_{0.5}$, with $R=\mathrm{Tb},\phantom{\rule{0.3em}{0ex}}\mathrm{Dy},\phantom{\rule{0.3em}{0ex}}\mathrm{Ho},\phantom{\rule{0.3em}{0ex}}\mathrm{Er},\phantom{\rule{0.3em}{0ex}}\mathrm{Lu}$, and an evaluation of the different co…
This paper presents a back propagation neural network (BPNN) application for modeling of SRM, incorporating finite element analysis. Firstly, the magnetic curve of ferromagnetic material is smoothed by a BPNN. Secondly, this paper deduces the formula of magnetic force based on the local Jacobian derivative method and…
The chiral dinuclear heterometallic complexes [Cu(dach)2][Pt(CN)4] · 2H2O (1), [Ni(dach)3][Pt(CN)4] · 2DMF · H2O (2), and [Pd(dach)4][Pt(CN)4] · H2O (3) (dach = 1R,2R-cyclohexanediamine) have been prepared and characterized by X-ray diffraction analysis. Crystal data: 1, monoclinic, P21, a = 8.108(3), b = 15.552(6), c…