Materials Literature
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We present a new theoretical approach to describe X-Ray absorption and Magnetic Circular Dichroism spectra in the presence of e-e correlation. Our approach provides an unified picture to include correlations in both charged and neutral excitations, namely in direct / inversion photoemission where electrons are removed…
The past decade has seen momentous development in brain cancer research in terms of novel imaging-assisted surgeries, molecularly targeted drug-based treatment regimens or adjuvant therapies and in our understanding of molecular footprints of initiation and progression of malignancy. However, mortality due to brain ca…
CuAlO 2 is a prototypical delafossite p -type transparent conducting oxide (TCO). Despite this, many fundamental questions about its band structure and conductivity remain unanswered. We utilize the screened hybrid exchange functional (HSE06) to investigate defects in CuAlO 2 and find that copper vacancies and copper…
Dielectric and direct temperature changes induced by an electric field were investigated in a $⟨011⟩$-oriented $0.72\text{Pb}({\text{Mg}}_{1/3}{\text{Nb}}_{2/3}){\text{O}}_{3}\text{\ensuremath{-}}0.28{\text{PbTiO}}_{3}$ single crystal as a function of temperature. Field-induced temperature changes were measured direct…
It is a fact that the minimal conductivity ${\ensuremath{\sigma}}_{0}$ of most graphene samples is larger than the well-established universal value for ideal graphene $4{e}^{2}/\ensuremath{\pi}h$; in particular, larger by a factor $\ensuremath{\gtrsim}\ensuremath{\pi}$. Despite intense theoretical activity, this funda…
Aberration-corrected scanning transmission electron microscopes (STEM) provide sub-angstrom lateral resolution; however, the large convergence angle greatly reduces the depth of field. For microscopes with a small depth of field, information outside of the focal plane quickly becomes blurred and less defined. It may n…
We report the first experimental study of catalytic CO oxidation over copper oxide (CuO) nanowires (NWs) grown directly on copper meshes. The catalytic activity of CuO NWs is significantly improved by a brief argon or hydrogen radio frequency plasma treatment. The plasma enhancement effect comes from the generation of…
The effect of hydrostatic pressure on the paramagnetic-ferromagnetic phase transition has been studied in (Ga,Mn)As. The variation in the Curie temperature $({T}_{C})$ with pressure was monitored by two transport methods: (1) measurement of zero-field resistivity versus temperature $\ensuremath{\rho}(T)$ and (2) depen…
X-ray diffraction with synchrotron radiation has been used for the first time to study chemical interaction in the MnO–ZnO system at 4.8 GPa and temperatures up to 1600 K. Above 750 K, the chemical reaction between MnO and ZnO has been observed that resulted in the formation of rock salt (rs) Mn1−x Zn x O solid soluti…
A systematic study based on the self-consistent dynamical simulations is presented for the spontaneous evolution of flat solid droplets (bumps), which are driven by the surface drift diffusion induced by the capillary and mismatch stresses, during the development of the Stranski-Krastanow island morphology on a rigid…
Two channels of the sd exchange interaction are considered in magnetic junctions. The first channel describes the interaction of transversal spins with the lattice magnetization. The second one describes the interaction of longitudinal spins with magnetization. We show the longitudinal channel leads to a number of sig…
The coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on the effect of the distance to the edges and intervacancies spacing. An involve…
Block copolymer self-assembly is an innovative technology capable of patterning technologically relevant substrates with nanoscale precision for a range of applications from integrated circuit fabrication to tissue interfacing, for example. In this article, we demonstrate a microwave-based method of rapidly inducing o…
The rheology near jamming of a suspension of soft colloidal spheres is studied using a custom microfluidic rheometer that provides the stress versus strain rate over many decades. We find non-Newtonian behavior below the jamming concentration and yield-stress behavior above it. The data may be collapsed onto two branc…
Water on ${\text{TiO}}_{2}(110)$ is the most widely studied water-oxide interface, yet questions about water dissociation and hydrogen bonding are controversial. Here we report density-functional theory simulations which show that water does not dissociate at the coverages examined. The aqueous film is layered, with s…
Partially inverse spinel CoFe 2 O 4 , which may be prepared through various heat treatments, differs remarkably from the ideal inverse spinel in many properties. The structure of partially inverse spinel CoFe 2 O 4 as well as its electronic and magnetic properties through a systemic theoretical calculation of (Co 1− x…
Abstract Using friction force microscopy, we have investigated the frictional behavior of graphene deposited on various substrates as well as over micro‐fabricated wells. Both graphene on SiO 2 /Si substrates and graphene freely suspended over the wells showed a trend of increasing friction with decreasing number of a…
Chemically modified graphenes (CMGs) are unique building blocks for “bottom up” nanotechnology because of their single-atom thickness, two-dimensional conjugated structure, and exceptional physical and chemical properties. Various hierarchical structures and functional nanocomposites based on CMGs have been prepared b…
The rapidly increasing production of engineered nanoparticles has raised questions regarding their environmental impact and their mobility to overcome biological important barriers. Nanoparticles were found to cross different mammalian barriers, which is summarized under the term translocation. The present work invest…
We hereby introduce a new hybrid thermodynamic-structural approach to the coarse-graining of polymers. The new model is developed within the framework of the MARTINI force-field (Marrink et al., J. Phys. Chem. B, 2007, 111, 7812), which uses mainly thermodynamic properties as targets in the parameterization. We refine…