Materials Literature
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Using both first-principles techniques and a real-space Kubo-Greenwood approach, electronic and transport properties of nitrogen-doped graphene with a single sublattice preference are investigated. Such a breaking of the sublattice symmetry leads to the appearance of a true band gap in graphene electronic spectrum eve…
Amphiphile selection is a critical step for structural studies of membrane proteins (MPs). We have developed a family of steroid-based facial amphiphiles (FAs) that are structurally distinct from conventional detergents and previously developed FAs. The unique FAs stabilize MPs and form relatively small protein-deterg…
The effects of biaxial tensile strain on the structure, electronic states, and mechanical properties of silicene are studied by ab-initio calculations. Our results show that up to 5% strain the Dirac cone remains essentially at the Fermi level, while higher strain induces hole doped Dirac states because of weakened Si…
The microscopic structure of spin-orbit fields for the technologically important Fe/GaAs interface is uncovered from first principles. A symmetry based method allows to obtain the spin-orbit fields---both their magnitude and orientation---for a generic Bloch state, from the electronic band structure for any in-plane m…
Redox-based nanoionic resistive memory cells (ReRAMs) are one of the most promising emerging nano-devices for future information technology with applications for memory, logic and neuromorphic computing. Recently, the serendipitous discovery of the link between ReRAMs and memristors and memristive devices has further…
Eutectic dendrites forming in a model ternary system have been studied using the phase-field theory. The eutectic and one-phase dendrites have similar forms, and the tip radius scales with the interface free energy as for one-phase dendrites. The steady-state eutectic patterns, appearing on these two-phase dendrites,…
Thin films formed from small molecules are rapidly gaining importance in different technological fields. To explain their growth, methods developed for zero-dimensional atoms as the film-forming particles are applied. However, in organic thin-film growth the dimensionality of the building blocks comes into play. Using…
In this paper, the effect of Ar+ bombardment of SrTiO3:Nb surface layers is investigated on the macro- and nanoscale using surface-sensitive methods. After bombardment, the stoichiometry and electronic structure are changed distinctly leading to an insulator-to-metal transition related to the change of the Ti “d” elec…
The structure, magnetism, magnetic compensation behavior, exchange interaction, and electronic structures of Co50-xMn25Ga25+x and Co50-xMn25+xGa25 (x = 0–25) alloys have been systematically investigated by both experiments and first-principles calculations. We found that all the samples exhibited body centered cubic s…
We study the thermal escape problem in the moderate-to-high and high damping regime of a system with a parabolic barrier. We present a formula that matches our numerical results accounting for finite barrier effects, and compare it with previous works. We also show results for the full damping range. We quantitatively…
Tetragonal tungsten bronze (TTB) oxides are one of the most important classes of ferroelectrics. Many of these framework structures undergo ferroelastic transformations related to octahedron tilting deformations. Such tilting deformations are closely related to the Rigid Unit Modes (RUMs). This paper discusses the who…
Experimental diffraction patterns produced by grazing scattering of fast helium atoms from a Ag(110) surface are used as a sensitive tool to test both the scattering and the potential models. To describe the elastic collision process we employ the surface eikonal (SE) approximation, which is a semi-classical method th…
This paper discusses the benefits of object-oriented programming to scientific computing, using our recent calculations of exciton binding energies with time-dependent density-functional theory (arXiv: 1302.6972) as a case study. We find that an object-oriented approach greatly facilitates the development, the debuggi…
Hydrothermal stability is one of the challenges for the practical application of Fe-ZSM-5 catalysts in the selective catalytic reduction (SCR) of NO with NH3 (NH(3)-SCR) for diesel engines. The presence of NO(3) in the exhaust gases can enhance the deNOx activity because of the fast SCR reaction. In this work, a Fe-ZS…
The chiral helimagnet Cr${}_{1/3}$NbS${}_{2}$ has been investigated by magnetic, transport, and thermal properties measurements on single crystals and by first-principles electronic structure calculations. From the measured field and temperature dependence of the magnetization for fields applied perpendicular to the $…
A series of dialkylaluminum and -indium {ON R }MR′ 2 complexes (M = Al, R′ = Me; M = In, R′ = Me, CH 2 SiMe 3 ) stabilized by a phenoxy-imine {ON R } − ligand platform, with variable R-imino substituents and functionalized by a bulky o -SiPh 3 in the phenoxy moiety, has been prepared and structurally characterized in…
For electronics applications, defects in graphene are usually undesirable because of their ability to scatter charge carriers, thereby reduce the carrier mobility. It would be extremely useful if the damage can be repaired. In this work, we employ Raman spectroscopy, X-ray photoemission spectroscopy, transmission elec…
A compact circular polarizer is presented, which is based on a twisted double split-ring resonator (DSRR). The bottom DSRR is rotated 90° with respect to the top one. When the structure is illuminated by a normally incident linearly polarized wave, the two linear components of the transmitted wave have nearly equal am…
Twisted ribbons were formed by the self-assembly of racemic alanine derivatives (middle picture), whereas only flat nanostructures were obtained from the individual enantiomers (left). The twist was sensitive to a slight enantiomeric excess and showed remarkable macroscopic chirality. Moreover, it could discriminate v…
In this study, two types of smart elastomeric bearings are presented using shape memory alloy (SMA) wires. Due to the unique characteristics of SMAs, such as the superelastic effect and the recentering capability, the residual deformation in SMA-based natural rubber bearings (SMA-NRBs) is significantly reduced whereas…