Materials Literature
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We report equations of motion for the occupation numbers of natural spin orbitals and show that adiabatic extensions of common functionals employed in ground-state reduced-density-matrix-functional theory have the shortcoming of leading always to occupation numbers which are independent of time. We illustrate the exac…
A facile and bioinspired synthesis of ZnO hierarchical architectures, including prismlike and flowerlike structures and crytalline and noncrystalline hollow microspheres, has been developed using the amino acid histidine as the directing and assembling agent. The histidine molecules play different roles in the formati…
We study the organization of topological defects in a system of nematogens confined to the two-dimensional sphere (S2). We first perform Monte Carlo simulations of a fluid system of hard rods (spherocylinders) living in the tangent plane of S2. The sphere is adiabatically compressed until we reach a jammed nematic sta…
Positive signs of the effective g-factors for free electrons in the conduction band and electrons localized on deep paramagnetic centers have been measured in nitrogen dilute alloy GaAs{0.979}N{0.021} at room temperature. The g-factor signs have been determined from an asymmetry in the depolarization of edge photolumi…
We report a large, quasi-reversible tunnel magnetoresistance in exchange-biased ferromagnetic semiconductor tunnel junctions wherein a soft ferromagnetic semiconductor (\gma) is exchange coupled to a hard ferromagnetic metal (MnAs). Our observations are consistent with the formation of a region of inhomogeneous magnet…
Recently a low-temperature structural transition has been reported for complex cubic compounds Cd 6 M (M = Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral cluster in Cd 6 M. The first-principles electronic structure calculations and s…
We derive a closed analytical expression for the exchange energy of the three-dimensional interacting electron gas in strong magnetic fields, which goes beyond the quantum limit (L=0) by explicitly including the effect of the second, L=1, Landau level and arbitrary spin polarization. The inclusion of the L=1 level bri…
Abstract Within the range of photon energies illuminating the Earth's surface, absorption of a photon by a conventional photovoltaic semiconductor device results in the production of a single electron‐hole pair; energy of a photon in excess of the semiconductor's bandgap is efficiently converted to heat through intera…
Make like a leaf: The synthesis and characterization of a family of “flowerlike” Au/Fe3O4 nanoparticles is described, whereby Fe3O4 “leaves” adhere to a gold core (see image). The size and numbers of iron oxide domains can be adjusted flexibly by changing the proportion of the starting materials and the reaction time.
Novel hexagonal WO 3 (h-WO 3 ) nanorods have been successfully prepared on a large scale by a simple hydrothermal method by adding Na 2 SO 4 . Uniform nanorods with diameters of 100–200 nm and lengths of up to several micrometres are obtained. The morphology evolvement and the growth mechanism were studied carefully w…
Dental caries remains one of the most prevalent infectious diseases in the world. So far, available treatment methods rely on the replacement of decayed soft and mineralized tissue with inert biomaterials alone. As an approach to develop novel regenerative strategies and engineer dental tissues, two dental stem cell l…
We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane-wave method (FLAPW), suitable for bulk, film, and one-dimensional geometries. The details of the implementation, as well as results for the metallic ${\text{SrVO}}_{3}$, ferroelectric ${\text{B…
The segregation behavior of the bimetallic alloys PtPd and CoCr in the case of bare surfaces and in the presence of an oxygen ad-layer has been studied by means of first-principles modeling based on density-functional theory (DFT). For both systems, change of the d-band filling due to charge transfer between the alloy…
I review computational studies of different models of elastic network self-organization leading to the existence of a globally isostatic (rigid but unstressed) or nearly isostatic intermediate phase. A common feature of all models considered here is that only the topology of the elastic network is taken into account;…
A systematic comparison of three approximate self-interaction corrections (SICs), Perdew-Zunger SIC, Lundin-Eriksson SIC and extended Fermi-Amaldi SIC, is performed for a model Hamiltonian whose exact many-body solution and exact local-density approximation (LDA) are known. For each of the three proposals we compare i…
An earlier analysis of manganese oxides in various charge states indicated that free-atom term values and universal coupling gave a reasonable account of the cohesion. This approach is here extended to LaxSr(1-x)MnO3 in a perovskite structure, and a wide range of properties, with comparable success, including the cohe…
We unravel the magnon spectra of BiFeO3 by means of low-energy inelastic light scattering. We show the existence of two species of magnons corresponding to spin wave excitations in and out of the cycloidal plane. These excitations might be interpreted as electromagnon modes. The present observations present an unique…
We study theoretically the zero-temperature phase transition in two dimensions from a Fermi liquid to a paramagnetic Mott insulator with a spinon Fermi surface. We show that the approach to the bandwidth-controlled Mott transition from the metallic side is accompanied by a vanishing quasiparticle residue and a divergi…
The ordered mesoporous silica material SBA-15 was loaded with the model drugs itraconazole and ibuprofen using three different procedures: (i) adsorption from solution, (ii) incipient wetness impregnation, and (iii) heating of a mixture of drug and SBA-15 powder. The location of the drug molecules in the SBA-15 partic…
Colloid surfactants are fabricated with precisely controlled geometry and used for emulsion stabilization. These amphiphilic dimer particles (left) combine the benefits of emulsion stabilization of particles and the amphiphilicity of molecular surfactants to afford better emulsion stabilization. Remarkably, these coll…