Materials Literature
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As an example of structure determination in the 3.5-4.5 A resolution range, crystal structures of the ATPase p97/VCP, consisting of an N-terminal domain followed by a tandem pair of ATPase domains (D1 and D2), are discussed. The structures were originally solved by molecular replacement with the high-resolution struct…
We report a strain-induced magnetoelectric coupling in BaTiO3/Fe3O4 ferroelectric core/ferrimagnetic shell nanoparticles. The temperature-dependent magnetoresistance and magnetization clearly show several jumps near the structural phase transition temperatures of BaTiO3. Below the Verwey transition temperature of Fe3O…
The deposition of X-ray data along with the customary structural models defining PDB entries makes it possible to apply large-scale re-refinement protocols to these entries, thus giving users the benefit of improvements in X-ray methods that have occurred since the structure was deposited. Automated gradient refinemen…
We investigated the surface potential of the ferroelectric domains of the epitaxial PbTiO3 (PTO) films using both Kelvin probe and piezoresponse force microscopy. The surface potential changes as a function of applied biases suggested that the amount and sign of surface potentials depend on the correlation between pol…
Amorphization tunes acidity: Pseudo-bridging silanols, suggested as versatile Brønsted acid groups by molecular modeling studies, are obtained by shifted hydrolysis of Si-O-Al bridges formed by the thermal treatment of silica deposited on gamma-Al(2)O(3) (100), and appear under given pretreatment conditions. Demixing…
Recent advances in molecular dynamics simulation methodologies and computational power have allowed accurate predictions of dendrimer size, shape, and interactions with bilayers and polyelectrolytes with modest computational effort. Atomistic and coarse-grained (CG) models show strong interactions of cationic dendrime…
Due to the orthorhombic-tetragonal polymorphic phase transition near room temperature, undesirable large temperature dependence of piezoelectric properties is observed over common usage temperature range in BaTiO3 ceramics with high d33 values. Whereas shifting the phase transition temperature upward by partially subs…
We present experimental and theoretical results on an acoustic metamaterial that exhibits negative effective modulus in a frequency range from 0 to 450 Hz. One-dimensional acoustic metamaterial with an array of side holes on a tube was fabricated. We observed that acoustic waves above 450 Hz propagated well in this st…
We raise the possibility that the chiral degeneracy of the magnons in ultrathin films can be lifted due to the presence of Dzyaloshinskii-Moriya interactions. By using simple symmetry arguments, we discuss under which conditions such a chiral asymmetry occurs. We then perform relativistic first principles calculations…
The mechanism by which a patterned state accommodates the breaking of translational symmetry by a phase boundary or a sample wall has been addressed in the context of Landau branching in type-I superconductors, refinement of magnetic domains, and compressed elastic sheets. We explore this issue by studying an ultrathi…
In this paper we present an analysis of the magnetic toroidal moment and its relation to the various structural modes in R3c-distorted perovskites with magnetic cations on either the perovskite A or B site. We evaluate the toroidal moment in the limit of localized magnetic moments and show that the full magnetic symme…
We report theoretical and experimental results for a new type of homogenized acoustic metamaterials with negative effective mass density. We constructed one-dimensional metamaterial, which is a tube with an array of very thin elastic membranes placed inside. This structure exhibited negative effective density in the f…
Features of rheological laws applied to solid-like granular materials are recalled and confronted to microscopic approaches via discrete numerical simulations. We give examples of model systems with very similar equilibrium stress transport properties -- the much-studied force chains and force distribution -- but qual…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence that knowledge of how confinement modifies static behavior can aid in forecast…
A topological modulation of magnetic thin films can induce a magnetic anisotropy of magnetostatic origin. In this letter, we report on the magnetic properties of NiFe layers deposited on wavy shaped Si substrates. Without any modulation, our films always present an intrinsic anisotropy. We show unambiguously that patt…
Zeolite channels can be used as effective hydrocarbon traps. Earlier experiments (Czaplewski {\sl et al.}, 2002) show that the presence of large aromatic molecules (toluene) block the diffusion of light hydrocarbon molecules (propane) inside the narrow pore of a zeolite sample. As a result, the desorption temperature…
The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state half-metallic ferromagnetism (HMF), and the double-layer delta-doping structure s…
We have studied the electronic structure of graphene deposited on a SiO2 surface using density functional methods. The band structure of the graphene monolayer strongly depends on surface characteristics of the underlying SiO2 surface; for an oxygen-terminated surface, the monolayer exhibits a finite energy band gap w…
We show that the optical constants of graphene in the visible range can be estimated by means of a very simple procedure involving their consistence with universal optical conductivity and experimentally measured optical spectra, within the framework of Fresnel coefficients calculation. The obtained complex refractive…
Colloidal core/shell nanocrystals contain at least two semiconductor materials in an onionlike structure. The possibility to tune the basic optical properties of the core nanocrystals, for example, their fluorescence wavelength, quantum yield, and lifetime, by growing an epitaxial-type shell of another semiconductor h…