Materials Literature
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Temperature dependent measurements of $^{57}\mathrm{Fe}$ M\"ossbauer spectra on ${\mathrm{CaFe}}_{2}{\mathrm{As}}_{2}$ single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area, and quadrupole splitting are…
The transport properties of the perovskites KTaO3 are calculated using first-principles methods. Our study is based on Boltzmann transport theory and the relaxation time approximation, where the scattering rate is calculated using an analytical model describing the interactions of electrons and longitudinal optical ph…
Electrical analogues of fracture, such as the fuse network model, are widely studied. However, the "analogy" between the electrical problem and the elastic problem is rarely established explicitly. Further, the fuse network is a discrete approximation to the continuous problem of fracture. It is rarely, if ever, shown…
The compression behavior of zircon-type samarium orthovanadate, SmVO4, has been investigated using synchrotron-based powder x-ray diffraction and ab-initio calculations up to 21 GPa. The results indicate the instability of ambient zircon phase at around 6 GPa, which transforms to a high-density scheelite-type phase. T…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of $1-100$~g$\,$cm$^{-3}$ and $10^4-10^9$~K. By combining results from PIMC and DFT-MD, w…
Mechanism of solute-enriched clusters formation in neutron-irradiated pressure vessel steels is proposed and developed in case of Fe-Cu model alloys. We show that the obtained results are in a good agreement with available experimental data on the parameters of clusters enriched with the alloying elements. The suggest…
Micromechanical experiments with 3 × 3 × 6 μm3 sized micro pillars were used to examine orientation dependencies of the mechanical properties in a severely plastically deformed high strength steel and compared with the undeformed state. For the synthesis, an initially ultrafine-lamellar (UFL) fully pearlitic steel was…
We use a pH-dependent solubility equilibrium to develop a one-pot aqueous synthesis of polymer carbon nanodots with novel structures. The chemical structure and photoluminescence (PL) were heavily influenced by the synthesis pH, with cross-linked polymer-carbon film (pH > 7), polymer carbon nanosheets (3 < pH < 7), an…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not directly suitable as fingerprints to distingu…
The discovery of graphene, a single atomic layer of carbon in a hexagonal lattice, has invigorated enormous research interests in two‐dimensional ( 2D ) layered materials and their one‐dimensional ( 1D ) derivatives not only owing to their extraordinary physical and chemical properties but also their high potential fo…
The Zak phase labels the topological property of one-dimensional Bloch bands. Here we propose a scheme and experimentally measure the Zak phase in a photonic system. The Zak phase of a bulk band is related to the topological properties of the two band gaps sandwiching this band, which in turn can be inferred from the…
Zinc oxide nanoparticles (ZnO-NPs) have wide biological applications, which have raised serious concerns about their impact on the health and environment. Although, various studies have shown ZnO-NP toxicity on different cells underin vitroconditions, sufficient information is lacking regarding toxicity and underlying…
The discovery that gold catalysts could be active for CO oxidation at cryogenic temperatures has ignited much excitement in nanocatalysis. Whether the alternative Pt group metal (PGM) catalysts can exhibit such high performance is an interesting research issue. So far, no PGM catalyst shows activity for CO oxidation a…
While great success has been achieved in fine-tuning the aspect ratios and thereby the plasmon resonances of cylindrical Au nanorods, facet control with atomic level precision on the highly curved nanorod surfaces has long been a significantly more challenging task. The intrinsic structural complexity and lack of prec…
CuInS 2 based quantum dots are emerging as low toxic materials for new generation white lighting technology due to their broad and color-tunable emissions as well as large Stokes shifts. Here, we developed a simple and in situ ligand exchange strategy for the fabrication of hydroxyl-terminated CuInS 2 based quantum do…
One of the long-standing problems in antenna engineering is the realization of highly directive beams using low-profile devices. In this paper, we provide a solution to this problem by means of Huygens' metasurfaces (HMSs), based on the equivalence principle. This principle states that a given excitation can be transf…
van der Waals homo- and heterostructures assembled by stamping monolayers together present optoelectronic properties suitable for diverse applications. Understanding the details of the interlayer stacking and resulting coupling is crucial for tuning these properties. We investigated the low-frequency interlayer shear…
We compare several adaptive design strategies using a data set of 223 M2AX family of compounds for which the elastic properties [bulk (B), shear (G), and Young's (E) modulus] have been computed using density functional theory. The design strategies are decomposed into an iterative loop with two main steps: machine lea…
The need for polymers for high-end applications, coupled with the desire to mimic nature's macromolecular machinery fuels the development of innovative synthetic strategies every year. The recently acquired macromolecular-synthetic tools increase the precision and enable the synthesis of polymers with high control and…
Understanding the isomerism phenomenon at the nanoscale is a challenging task because of the prerequisites of precise composition and structural information on nanoparticles. Herein, we report the ligand-induced, thermally reversible isomerization between two thiolate-protected 28-gold-atom nanoclusters, i.e. Au28(S-c…