Materials Literature
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Titania nanostructured materials have been used extensively for the fabrication of electrochemical capacitors. However, the devices typically exhibit relatively low capacitance and poor cycling stability. Herein, we report the synthesis of a core-shell heterostructure based on layered titanate nanowires coated with ni…
Noncovalent π⋅⋅⋅π interactions between graphene and aromatic molecules have been studied by using density functional theory with empirical dispersion correction (ωB97X-D) combined with zeroth-order symmetry adapted perturbation theory (SAPT0). Excellent agreement of the interaction energies computed by means of ωB97X-…
Using density functional theory calculations, we have investigated the mechanical properties and strain effects on the electronic structure and transport properties of molybdenum disulfide (MoS 2 ) nanotubes. At a similar diameter, an armchair nanotube has a higher Young’s modulus and Poisson ratio than its zigzag cou…
The interplay of light and magnetism has been a topic of interest since the original observations of Faraday and Kerr where magnetic materials affect the light polarization. While these effects have historically been exploited to use light as a probe of magnetic materials there is increasing research on using polarize…
Efficient delivery of DNA‐toxin anticancer drugs into nucleus of targeted tumor cells while simultaneously minimizing the side effects to normal tissue is a major challenge for cancer therapy. Herein, a multistage continuous targeting strategy based on magnetic mesoporous silica nanoparticles to overcome the challenge…
We describe a combined experimental, theoretical, and simulation study of the structural correlations between cross-linked highly monodisperse and swollen Poly(N-isopropylacrylamide) microgel dispersions in the fluid phase in order to obtain the effective pair-interaction potential between the microgels. The density-d…
We formulate a continuum model to study the low-energy electronic structure of heterostructures formed by graphene on a strong three-dimensional topological insulator (TI) for the cases of both commensurate and incommensurate stacking. The incommensurability can be due to a twist angle between graphene and the TI surf…
A general rule is presented for the decomposition of the direct product of irreducible representation at arbitrary Brillouin zone point $\bf{R}$ with its negative: the number of the appearences of the zone center representation equals the dimensionality of the representation. This rule is applicable for all space grou…
A new class of materials, topological crystalline insulators (TCIs), have been shown to possess exotic surface state properties that are protected by mirror symmetry. These surface features can be enhanced if the surface-area-to-volume ratio of the material increases or the signal arising from the bulk of the material…
Light-emitting diodes are of importance for lighting, displays, optical interconnects, logic and sensors. Hence the development of new systems that allow improvements in their efficiency, spectral properties, compactness and integrability could have significant ramifications. Monolayer transition metal dichalcogenides…
NiMnSb is a ferromagnetic half-metal which, because of its rich anisotropy and very low Gilbert damping, is a promising candidate for applications in information technologies. We have investigated the in-plane anisotropy properties of thin, molecular beam epitaxy-grown NiMnSb films as a function of their Mn concentrat…
The magnetic stability of oxygen deficiency centers on the surface of α-quartz is investigated with first- principles calculations to understand their role in contributing to magnetic flux noise in superconducting qubits (SQs) and superconducting quantum interference devices (SQUIDs) fabricated on amorphous silica sub…
Motivated by experiments, we performed a systematic study on the one dimensional zone center phonons in $O_{h}$ space groups. All the one dimensional phonon modes for different Wyckoff positions are tabulated. We show that at least four (inequivalent) atoms (in one set of Wyckoff positions) are needed to carry a singl…
We investigate the electron spin relaxation due to the D'yakonov-Perel' and Elliot-Yafet mechanisms, including the intra- and intervalley processes in monolayer MoS${}_{2}$ in the absence of the external electric field. We construct the effective Hamiltonian for the conduction band using the L\"owdin partition method…
Generally, there are two distinct effects in modifying the properties of low-dimensional nanostructures: surface effect (SE) due to increased surface-volume ratio and quantum size effect (QSE) due to quantum confinement in reduced dimension. The SE has been widely shown to affect the elastic constants and mechanical p…
We report the emergence of superconductivity in Ca2InN consisting of a 2-dimensional (2D) array of zigzag indium chains embedded between Ca2N layers. A sudden drop of resistivity and a specific-heat (Cp) jump attributed to the superconducting transition were observed at 0.6 K. The Sommerfeld coefficient {\gamma}= 4.24…
Impact craters exist on various solid objects in the planetary system. A simplified analogy of the process of their formation is here analyzed by standard solid state physics and the so called dynamic quantized fracture mechanics. An expression which links the crater volume to the parameters of the impactor and the ta…
We use density functional theory to explore the interplay between octahedral rotations and ferroelectricity in the model compound SrTiO3. We find that over the experimentally relevant range octahedral rotations suppress ferroelectricity as is generally assumed in the literature. Somewhat surprisingly, we observe that…
Cationic surfactant cetyltrimethylammonium chloride-mediated hydrothermal preparation of CuCr 2 O 4 spinel nanoparticles has been reported. This CuCr 2 O 4 spinel nanoparticle catalyst has been characterized by XRD, XPS, SEM, TEM, TGA, and ICP-AES. Characterization results showed the formation of CuCr 2 O 4 spinel nan…
Purpose – The main purpose of this research work is to study the effect of poly lactic acid (PLA) addition into poly (e-caprolactone) (PCL) matrices, as well the influence of the mixing process on the morphological, thermal, chemical, mechanical and biological performance of the 3D constructs produced with a novel bio…