Materials Literature
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Monolayer graphene grown by chemical vapor deposition and transferred to ${\mathrm{SiO}}_{2}$ is used to introduce vacancies by ${\mathrm{Ar}}^{+}$ ion bombardment at a kinetic energy of 50 eV. The density of defects visible in scanning tunneling microscopy is considerably lower than the ion fluence, implying that mos…
Minimal fragmentation models intend to unveil the statistical properties of large ensembles of identical objects, each one segmented in two parts only. Contrary to what happens in the multifragmentation of a single body, minimally fragmented ensembles are often amenable to analytical treatments, while keeping key feat…
We perform molecular dynamics simulations to compress binary hard spheres into jammed packings as a function of the compression rate $R$, size ratio $\ensuremath{\alpha}$, and number fraction ${x}_{S}$ of small particles to determine the connection between the glass-forming ability (GFA) and packing efficiency in bulk…
The role that grain boundary (GB) structure plays on the directional asymmetry of an intergranular crack (i.e. cleavage behaviour is favoured along one direction, while ductile behaviour along the other direction of the interface) was investigated using atomistic simulations for aluminium 〈1 1 0〉 symmetric tilt GBs. M…
While noncentrosymmetric ${\mathrm{MoS}}_{2}$ monolayer is known to exhibit efficient second-harmonic generation (SHG), there is currently no agreement on its absolute nonlinear susceptibility ${\ensuremath{\chi}}^{(2)}$, varying over three orders of magnitude according to recent experiments. In order to resolve this…
DNA barcoding uses a short fragment of a DNA sequence to identify a taxon. After obtaining the target sequence it is compared to reference sequences stored in a database to assign an organism name to it. The quality of data in the reference database is the key to the success of the analysis. In the here presented stud…
We show that impurities and vacancies affect the thermal conductivity much more strongly than what is predicted by widely accepted models. When local distortions around point defects are strong, standard perturbative approaches fail, and phonon scattering can only be accounted for by an exact Green's function calculat…
The physics of the metal-insulator transition (MIT) in vanadium dioxide remains a subject of intense interest. Because of the complicating effects of elastic strain on the phase transition, there is interest in comparatively strain-free means of examining VO2 material properties. We report contact-free, low-strain stu…
We propose an electron-phonon parametrization which is constructed to reproduce target geometry and harmonic frequencies taken from first principles calculations or experiment. With respect to standard electron-phonon models, it adds a ``double-counting'' correction, which takes into account the lattice deformation as…
While most of the studies on molecular machines have been performed in solution, interfacing these supramolecular systems with solid-state nanostructures and materials is very important in view of their utilization in sensing components working by chemical and photonic actuation. Host polymeric materials, and particul…
The quantum anomalous Hall effect has recently been observed experimentally in thin films of Cr-doped (Bi,Sb)(2)Te(3) at a low temperature (∼ 30 mK). In this work, we propose realizing the quantum anomalous Hall effect in more conventional diluted magnetic semiconductors with magnetically doped InAs/GaSb type-II quant…
We study the effect of Zn alloying on the hydrogen desorption properties of ${\mathrm{Mg}(\mathrm{BH}}_{4}{)}_{2}$ using ab initio simulations. In particular, we investigate formation/reaction enthalpies/entropies for a number of compounds and reactions at a wide range of temperatures and Zn concentrations in ${\mathr…
The problem of localization of the resonant impurity states is discussed for an illustrative example of Titanium doped Lead Telluride. Electronic structure of PbTe:Ti is studied using first principles methods, densities of states, and Bloch spectral functions are analyzed. We show that Ti creates resonant states in th…
The superconducting properties of Sn1-xInxTe (x = 0.38 to 0.45) have been studied using magnetization and muon-spin rotation or relaxation (muSR) measurements. These measurements show that the superconducting critical temperature Tc of Sn1-xInxTe increases with increasing x, reaching a maximum at around 4.8 K for x =…
The Diels-Alder surface modified top epitaxial graphene layer, with newly created pair of sp3 carbon centres, results in abrupt minimization of interlayer van der Waals interactions between two stacked graphene planes, and escapes the wafer during post-reaction manipulation stage, leaving the layer under it almost pri…
Shrinkage strains measured from microstructural simulations using the mesoscale kinetic Monte Carlo (kMC) model for solid state sintering are discussed. This model represents the microstructure using digitized discrete sites that are either grain or pore sites. The algorithm used to simulate densification by vacancy a…
Transition metal dichalcogenides (TMDCs) have emerged as a new two-dimensional material's field since the monolayer and few-layer limits show different properties when compared to each other and to their respective bulk materials. For example, in some cases when the bulk material is exfoliated down to a monolayer, an…
We discuss observations of InN nanowires (NWs) by plan-view high-resolution transmission electron microscopy (TEM). The main difficulties arise from suitable methods available for plan-view specimen preparation. We explore different approaches and find that the best results are obtained using a refined preparation met…
Due to the rapid development of the nanotechnology industry in the last decade, nanoparticles (NPs) are omnipresent in our everyday life today. Many nanomaterials have been engineered for medical purposes. These purposes include therapy for pulmonary diseases. On other hand, people are endeavoring to develop nanomater…
We report thermoelectric (TE) properties of dense samples of colusites Cu26V2M6S32 (M = Ge, Sn), most of which are composed of earth-abundant elements; Cu and S. The combination of p-type metallic conduction and large thermopowers greater than 200 μV/K leads to high TE power factors of 0.61 and 0.48 mW/K2 m at 663 K f…