Materials Literature
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Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent transport properties. Our calculation based on the non-equilibrium Green's function ap…
The electronic and phonon properties of the platinum pnictide superconductors $A$Pt${}_{3}$P ($A$ $=$ Ca, Sr, and La) were studied using first-principles calculations. The spin-orbit-coupling effect is significant in LaPt${}_{3}$P but negligible in CaPt${}_{3}$P and SrPt${}_{3}$P. Moreover, SrPt${}_{3}$P has been demo…
A precise definition for a quantum electron thermometer is given, as an electron reservoir coupled locally (e.g., by tunneling) to a sample, and brought into electrical and thermal equilibrium with it. A realistic model of a scanning thermal microscope with atomic resolution is then developed, where the resolution is…
The structure, electronic and dynamic properties of the two layered alpha (litharge) and beta (massicot) phases of PbO have been studied by density functional methods. The role of London dispersion interactions as leading component of the total interaction energy between layers has been addressed by using the Grimme's…
By combining transport and photo emission measurements on (Bi1-xInx)2Se3 thin films, we report that this system transforms from a topologically non-trivial metal into a topologically trivial band insulator through three quantum phase transitions. At x = 3-7%, there is a transition from a topologically non-trivial meta…
The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in solids. A refitting of the original functional is demonstrated to result in ver…
Silicon nitride thin films play an important role in the realization of sensors, filters, and high-performance circuits. Estimates of the dielectric function in the far- and mid-infrared regime are derived from the observed transmittance spectra for a commonly employed low-stress silicon nitride formulation. The exper…
The scattering of a Gaussian wavepacket in armchair and zigzag graphene edges is theoretically investigated by numerically solving the time dependent Schrödinger equation for the tight-binding model Hamiltonian. Our theory allows to investigate scattering in reciprocal space, and depending on the type of graphene edge…
The use of photonic crystals, which were fabricated on the basis of synthetic opals, as substrates for the luminescence microscopy of biological objects has been shown. The spatial distributions of the photoluminescence by DNA clusters excited by 365-nm ultraviolet irradiation on opal surfaces and rough gold substrate…
A systematic search for possible order parameters of the so-called hidden order of URu$_{2}$Si$_{2}$ is conducted. Among the possible candidates that do fulfill the experimental symmetry restrictions on the hidden order parameter, we find one candidate that stand out -- one of the components of a triakontadipole multi…
The spin Hall effect and its inverse play key roles in spintronic devices since they allow conversion of charge currents to and from spin currents. The conversion efficiency strongly depends on material details, such as the electronic band structure and the nature of impurities. Here we show an anomaly in the inverse…
We have studied electron scattering by out-of-plane (flexural) phonon modes in doped suspended graphene and its effect on charge transport. In the free-standing case (absence of strain) the flexural branch shows a quadratic dispersion relation, which becomes linear at long wavelength when the sample is under tension d…
The effect of interstitial hydrogen on the elastic properties of $α$-iron is investigated using \textit{ab initio} density functional theory. We find that while the overall strength properties are reduced by H, the effects are mainly due to the resulting local volume expansion. We use these concentration-dependent ela…
We establish the general phonon dynamics of magnetic solids by incorporating the Mead-Truhlar correction in the Born-Oppenheimer approximation. The effective magnetic-field acting on the phonons naturally emerges, giving rise to the phonon Hall effect. A general formula of the intrinsic phonon Hall conductivity is obt…
Nonradiative energy transfer to metal nanoparticles is a technique used for optical-based distance measurements which is often implemented in sensing. Both Förster resonant energy transfer (FRET) and nanometal surface energy transfer (NSET) mechanisms have been proposed for emission quenching in proximity to metal nan…
Porous adsorbents such as MOF-5 have low thermal conductivities which can limit the performance of adsorption-based hydrogen storage systems. To improve the thermal properties of these materials, we have prepared a series of high-density MOF-5 composites containing 0–10 wt % expanded natural graphite (ENG), which serv…
In this article, we derive an effective theory of graphene on a hexagonal boron nitride (h-BN) substrate. We show that the h-BN substrate generically opens a spectral gap in graphene despite the lattice mismatch. The origin of that gap is particularly intuitive in the regime of strong coupling between graphene and its…
We explore the dynamics of entangled polymer chains embedded into nanocomposites. From primitive path analysis, highly entangled polymer chains are found to be significantly disentangled during increment of the volume fraction of spherical nonattractive nanoparticles (NPs) from 0 to 42%. A critical volume fraction, ϕ(…
We report a molecular design that provides an intravenously injectable organic radical contrast agent (ORCA) for which the molecular (1)H water relaxivity (r(1)) is ca. 5 mM(-1) s(-1). The ORCA is based on spirocyclohexyl nitroxide radicals and poly(ethylene glycol) chains conjugated to a fourth-generation polypropyle…
Nanoparticles (NPs) are versatile scaffolds for numerous biomedical applications including drug delivery and bioimaging. The surface functionality of NPs essentially dictates intracellular NP uptake and controls their therapeutic action. Using several pharmacological inhibitors, it is demonstrated that the cellular up…