Materials Literature
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Magnetic domain structures are a fascinating area of study with interest deriving both from technological applications and fundamental scientific questions. The nature of the striped magnetic phases observed in ultra-thin films is one such intriguing system. The non-equilibrium dynamics of such systems as they evolve…
We have developed an efficient Monte Carlo algorithm, which accelerates slow Monte Carlo dynamics in quasi-one-dimensional Ising spin systems. The loop algorithm of the quantum Monte Carlo method is applied to the classical spin models with highly anisotropic exchange interactions. Both correlation time and real CPU t…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb. Several of the combinations studied by us display a preference for atomically m…
We have investigated the magnetoelectric coupling in the lone pair containing piezoelectric ferrimagnet ${\text{Cu}}_{2}{\text{OSeO}}_{3}$. Significant magnetocapacitance develops in the magnetically ordered state $({T}_{c}=60\text{ }\text{K})$. We find critical behavior near ${T}_{c}$ and a divergence near the metama…
Effect of bending anisotropy on a planar DNA loop, using energy minimization and neglecting entropic effects, is studied. We show that the anisotropy results in polygonal shape of the loop and increasing the anisotropy makes the edges sharper. Calculating the energy of such a loop lets us to find effective persistence…
We consider a thin elastic sheet adhering to a stiff substrate by means of the surface tension of a thin liquid layer. Debonding is initiated by imposing a vertical displacement at the centre of the sheet and leads to the formation of a delaminated region, or `blister'. This experiment reveals that the perimeter of th…
We have carried out a scientometric analysis of the literature dealing with graphene, a material which has been identified as a new carbon allotrope. The investigation is based on the CAplus database of Chemical Abstracts Service, the INSPEC database of the Institute of Electrical and Electronics Engineers and the Web…
We compare the main feature of the measured Raman-scattering spectra from single layer graphene with a bilayer in which the two layers are arbitrarily misoriented. The profiles of the two-dimensional (2D) bands are very similar in having only one component, contrary to the four found for commensurate Bernal bilayers.…
We report density functional calculations of the electronic structure and Fermi surface of the ${\text{BaFe}}_{2}{\text{As}}_{2}$ and LiFeAs phases including doping via the virtual-crystal approximation. The results show that contrary to a rigid-band picture, the density of states at the Fermi energy is only weakly do…
The Institute of Food Technologists has issued this Scientific Status Summary to inform readers of recent innovations in food packaging materials.
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given parti…
We present a theoretical approach to calculate the molecular magnetic anisotropy parameters, ${D}_{M}$ and ${E}_{M}$ for single molecule magnets in any eigenstate of the exchange Hamiltonian, treating the anisotropy Hamiltonian as a perturbation. Neglecting intersite dipolar interactions, we calculate molecular magnet…
Abstract Self‐assembled porous media with a quasi‐regular structure offer the possibility to arrange nanoparticles/nanowires in three dimensions. The regular pore‐patterns of the matrix can be achieved in a certain regime, ranging between pore‐diameters of 40 nm up to 100 nm using the same doping density of the silico…
Water‐soluble acrylic was used as the binder of the water‐based (aqueous) slurry while polyvinyl butyral was the binder of the solvent‐based (nonaqueous) slurry. Both types of slurry exhibited shear thinning properties suitable for tape casting. The casting parameters for them were different when the same thick green…
Lead‐free (Na 0.52 K 0.48− x )(Nb 0.96− x Sb 0.04 )O 3 – x LiTaO 3 ceramics ( x =0.0375–0.0575) have been manufactured by a conventional solid‐state method. All compositions form solid solutions with a pure perovskite structure. A morphotropic phase boundary (MPB) between orthorhombic ( x ≤0.04) and tetragonal ( x ≥0.…
We have studied the structural, electronic and vibrational properties of the clathrates Ba 8 Al 16 Ge 30 and Ba 8 Al 16 Si 30 using the local density approximation (LDA). The equilibrium structures that we have obtained for these materials show that the Si-containing compound Ba 8 Al 16 Si 30 is energetically more sta…
Abstract The (nitrido)chromium(V) derivative [PW 11 O 39 {CrN}] 5– ( 1a ) was synthesized by the reaction of the monolacunary [H 3 PW 11 O 39 ] 4– polyanion with a {CrN} 2+ function generated in situ. The EPR spectrum of the formed polyoxometalate confirmed the presence of a paramagnetic Cr V complex, and the presence…
The evaluation of the self-heating propensity of a vegetable (or animal) oil may be of significant importance during the investigation of a fire. Unfortunately, iodine value and gas chromatographic-mass spectrometric analysis do not lead to meaningful results in this regard. To the contrary, differential scanning calo…
[(CH(3))(3)PH](3)[Sb(2)Cl(9)] experiences four phase transitions which were found by means of calorimetry, thermogravimetry and X-ray diffraction. The crystal structure was solved in the space group P6(3)/mmc at 382 K (phase I), Pnam at 295 K (phase II) and Pna2(1) at 175 K (phase V). We observed an unusual increase i…
A flexible friend: The electronic and structural changes undergone by Cu sites grafted inside an amorphous nanoporous P4VP matrix during a simple redox process (representing more complex liquid-phase catalysis) were investigated by complementary in situ techniques (FTIR, UV/Vis, XAS spectroscopy) (see scheme; brown Cu…