Materials Literature
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The authors report on the band diagram for epitaxial Schottky junctions of ferromagnetic metallic oxides [half-metallic ferromagnet La0.6Sr0.4MnO3 (LSMO) and itinerant ferromagnet SrRuO3 (SRO)] on Nb-doped SrTiO3 (Nb:STO) semiconductor substrates using in situ photoemission spectroscopy. The ideal Schottky barrier is…
'Dynamic redox systems' is the name given to a certain class of compounds that can be reversibly converted into the corresponding charged species accompanied by C-C bond formation/cleavage upon electron transfer. This account details the two major motifs (hexaphenylethane derivatives and butane-1,4-diyl dications) tha…
Phase transition temperatures of (1-x)(Bi1/2Na1/2)TiO3—x (Bi1/2K1/2)TiO3 (BNKTx) and (1-x)(Bi1/2Na1/2) TiO3—xBaTiO3 (BNBTx) ceramics were investigated by using electrical measurements such as dielectric and piezoelectric properties. We discussed how to determine the depolarization temperature, Td, and rhombohedral-tet…
A transparent Tb3+ and Yb3+ codoped oxyfluoride glass ceramic containing CaF2 nanocrystals was developed. This glass ceramic showed an intense ultraviolet emission at 381nm due to the G65, D35→F67 transitions of Tb3+ ion when excited with a 974nm laser at room temperature. The observed intense ultraviolet emission cou…
Immer acht: Einkristalline Au-Nanooktaeder mit genau definierter Form und einstellbarer Größe konnten mit einem modifizierten Polyolprozess hergestellt werden. Die oktaedrischen Au-Nanokristalle haben scharfe Ecken und optische Eigenschaften, die empfindlich auf die Kristallgröße und das Abschneiden von Spitzen reagie…
Abstract Various segmented polyurethanes of different soft segment structure with hard segment content of about 50 wt% were prepared from 4,4′‐diphenylmethane diisocyanate (MDI), 1,4‐butanediol and different polyols with a M n of 2000 by a one‐shot, hand‐cast bulk polymerization method. The polyols used were a poly(te…
Abstract Characterization of the vulcanization process of silicone rubber was achieved through the modeling of dynamic DSC tests. The Kissinger equation and the Kamal‐Sourour model were used to determine kinetic parameters that fit the experimental data. The technique allows for the determination of the activation ene…
This article presents a brief review on modeling philosophies of solid-oxide fuel cells (SOFCs) including an introduction to SOFC components and their functions. While a plethora of numerical models is available for SOFC modeling and simulation, this paper focuses on a general overview on mathematical model equations…
The diffusion of He in irradiated $\ensuremath{\alpha}\text{\ensuremath{-}}\mathrm{Fe}$ is studied using a rate theory model addressing the effect of impurities. Ab initio values for the migration and binding energies of He, He-vacancy complexes, vacancy, and self-interstitial clusters are used to model desorption exp…
The high-frequency Raman-active phonon modes of metallic single-walled carbon nanotubes (SWCNT) are thought to be characterized by Kohn anomalies (KAs) resulting from the combination of SWCNT intrinsic one-dimensional nature and a significant electron-phonon coupling (EPC). KAs are expected to be modified by the dopin…
We derive a mode-coupling theory for the slow dynamics of fluids confined in disordered porous media represented by spherical particles randomly placed in space. Its equations display the usual nonlinear structure met in this theoretical framework, except for a linear contribution to the memory kernel which adds to th…
The photoluminescence (PL) from defect-related states and Si nanoclusters was observed in the Si-rich silicon nitride films simultaneously. The weaker red-light emission of Si nanoclusters was obtained in the 1100°C annealed films with the 514.5nm excitation. Due to the quantum confinement effect, the PL peaks redshif…
Abstract In this study, a mechanistic approach has been taken to enhance yield of a sonochemical reaction. Formation of highly reactive free radicals due to the transient collapse of cavitation bubbles is the primary mechanism of a sonochemical reaction. A physical (reduction in dissolved gas concentration) and a chem…
Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual crystal are involved in order to get a primary confidence for large-scale deformation…
We present a method that gives highly accurate electrostatic potentials for systems where we have periodic boundary conditions in two spatial directions but free boundary conditions in the third direction. These boundary conditions are needed for all kind of surface problems. Our method has an O(N log N) computational…
Scanning tunneling spectroscopy (STS) is used to study the dynamics of hot electrons trapped on a Cu(100) surface in field emission resonances (FER) above the vacuum level. Differential conductance maps show isotropic electron interference wave patterns around defects whenever their energy lies within a surface projec…
Finding the most stable structure of a solid is one of the central problems in condensed matter physics. This entails finding both the lattice type (e.g., fcc, bcc, and orthorhombic) and (for compounds) the decoration of the lattice sites by atoms of types $A$, $B$, etc. (``configuration''). Most approaches to this pr…
Resonant electronic transmission through graphene-based double barriers (wells) is studied as a function of the incident wave vector, the widths and heights (depths) of the barriers (wells), and the separation between them. Resonant features in the transmission result from resonant electron states in the wells or hole…
Based on first-principles calculations, we demonstrate the impact of the electric polarization on electron transport in ferroelectric tunnel junctions (FTJs). Using a Pt/BaTiO3/Pt FTJ as a model system, we show that the polarization of the BaTiO3 barrier leads to a substantial drop in the tunneling conductance due to…
We describe a possible pathway to new magnetic materials with no conventional magnetic elements present. The substitution of nitrogen for oxygen in simple nonmagnetic oxides leads to holes in N 2p states which form local magnetic moments. Because of the very large Hund's rule coupling of Nitrogen and O 2p electrons an…