Materials Literature
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We study origin of Rashba spin-orbit interaction at SrTiO${}_{3}$ surfaces and LaAlO${}_{3}$/SrTiO${}_{3}$ interfaces by considering the interplay between atomic spin-orbit coupling and inversion asymmetry at the surface or interface. We show that in a simple tight-binding model involving $3d$ ${t}_{2g}$ bands of Ti i…
Novel fluorescent mono- and bisboron complexes based on pyrimidine bearing β-iminoenolate ligands were synthesized, and their fluorescence properties were investigated. The nonsubstituted and trifluoromethyl-substituted monoboron complexes showed higher fluorescence quantum yield in solid state than in solution. The d…
Depending on the composition of the glass and the annealing procedure supplied, thermal annealing of silicate glasses in the system SiO 2 /Al 2 O 3 /AlF 3 /Na 2 O/Gd 2 O 3 /SmF 3 led to the precipitation of cubic or hexagonal NaGdF 4 nanocrystals. The glasses were already phase separated after casting and formed a dro…
We present a theoretical study on the impact of an active optical layer on the emission properties of an ultrathin luminescent film. While the study can be generalized to any material, we focus here on a simple layered medium composed of a conjugated polymers (CPs) thin film, a zinc oxide layer (ZnO) and a sapphire su…
We present many-body \textit{ab initio} calculations of the electronic and optical properties of semiconducting zigzag carbon nanotubes under uniaxial strain. The GW approach is utilized to obtain the quasiparticle bandgaps and is combined with the Bethe-Salpeter equation to obtain the optical absorption spectrum. We…
Spontaneous emission from crystal centers is influenced by both the photonic local density of states and non-radiative processes. Here, we monitor the spontaneous emission of single nitrogen vacancy (NV) centers as their host diamond is reduced in size from a large monolithic crystal to a nanocrystal by successive cyc…
We investigate the effect of the laser parameters of pulsed laser deposition on the film stoichiometry and electronic properties of LaAlO3/SrTiO3 (001) heterostructures. The La/Al ratio in the LaAlO3 films was varied widely from 0.88 to 1.15, and was found to have a strong effect on the interface conductivity. In part…
In the charge-ordered phase of strongly doped manganites La${}_{1\ensuremath{-}x}$Ca${}_{x}$MnO${}_{3}$ ($x\ensuremath{\ge}0.5$) absorption lines appear in the terahertz spectral range for commensurate $x$ values right below the charge-ordering temperature. They are connected to acoustic phonons that become optically…
The blown extrusion of poly(lactic acid) (PLA) presents several challenges mainly due to the poor shear and elongation properties of this biopolymer. This article highlights some promising routes to enhance the processability of PLA for blown extrusion. To achieve this objective, various formulations of PLA with multi…
Measurements of anisotropic transport properties (dc and high-frequency regime) of driven vortex matter in YBa$_2$Cu$_3$O$_{7-x}$ with elongated strong-pinning sites (c-axis aligned, self-assembled BaZrO$_3$ nanorods) are used to demonstrate that the effective-mass angular scaling takes place only in intrinsic physica…
We use time-domain thermoreflectance to show that interface thermal conductance, G, is proportional to the thermodynamic work of adhesion between gold and water, WSL, for a series of five alkane-thiol monolayers at the gold-water interface. WSL is a measure of the bond strength across the solid-liquid interface. Diffe…
The electron-phonon interaction in electron-doped single-layer MoS${}_{2}$ is investigated using first-principles calculations. The electron-phonon coupling is found to be very weak at low doping levels. It then grows rapidly to a maximum of $\ensuremath{\lambda}\ensuremath{\approx}1.7$, after which it begins to decre…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results on method-inherent parameters such as energy parameters $E_l$ and muffin-tin sph…
In the analysis of impedance-match experiments, the release adiabat of the standard material is often approximated by reflecting the Hugoniot in the pressure-particle velocity (P-UP) plane. In cases where it has been tested experimentally, this reflected shock approximation (RSA) has been found to be fairly accurate a…
A fully self-consistent treatment for gap generation and Coulomb screening in excitonic insulators is presented. The method is based on the equations of motion for the relevant dynamical variables combined with a variational approach. Applying the theory for a model system of bilayer graphene, an excitonic ground stat…
Computational searches for stable and metastable structures of water ice and other H:O compositions at TPa pressures have led us to predict that H$_2$O decomposes into H$_2$O$_2$ and a hydrogen-rich phase at pressures of a little over 5 TPa. The hydrogen-rich phase is stable over a wide range of hydrogen contents, and…
This report describes a new equation of state (EOS) for helium. The PANDA code was used to construct separate EOS tables for the solid and fluid phases. The solid and fluid EOS were then assembled into a multiphase EOS table using the PANDA phase transition option. Contributions from thermal electronic excitation and…
Open lattices are characterized by low-volume-fraction arrangements of building blocks, low coordination number, and open spaces between building blocks. The self-assembly of these lattices faces the challenge of mechanical instability due to their open structures. We theoretically investigate the stabilizing effects…
Ab initio studies of structural, elastic and electronic properties of the tetragonal perovskite-type PbZr0.5Ti0.5O3 are presented using the pseudo-potential plane wave method within the density functional theory in generalized gradient approximation. The calculated equilibrium lattice parameters remain in a good agree…
This paper demonstrates the impact of composition on the electrocaloric effect in lead-free (1−x)BaZr0.2Ti0.8O3−xBa0.7Ca0.3TiO3 ceramics, especially on the morphotropic phase boundary. The samples exhibited typical diffused ferroelectric-paraelectric phase transition, which was diffused the most around the tricritical…