Materials Literature
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We present first-principles calculations of elastic properties of multilayered two-dimensional crystals such as graphene, h-BN and 2H-MoS2 which shows that their Poisson's ratios along out-of-plane direction are negative, near zero and positive, respectively, spanning all possibilities for sign of the ratios. While th…
We study the electronic structures of TiO2/Ti4O7 and Ta2O5/TaO2 interfaces using the screened exchange (sX-LDA) functional. Both of these bilayer structures are useful infrastructures for high performance RRAMs. We find that the system Fermi energies of both interfaces are just above the conduction band edge of the co…
We study the dependence of the formation energies of oxygen and metal induced defects in Ta2O5, TaO2, TaO, TiO2 and Ti4O7 on the chemical potential of electron and atomic constitutes. In the study of single defect, metal induced defects are found to be preferable to oxygen induced defects. This is against the experime…
We present a theoretical study of lifetimes of interface states (IS) on metal-organic interfaces PTCDA/Ag(111), NTCDA/Ag(111), PFP/Ag(111), and PTCDA/Ag(100), describing and explaining the recent experimental data. By means of unfolding the band structure of one of the interfaces under study onto the Ag(111) Brillouin…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene by graphene oxide increases the adsorption energy of methane by 50%. This enhan…
We report a novel method of determining the average Neel relaxation time and its temperature dependence by calculating derivatives of the measured time dependence of temperature for a frozen ferrofluid exposed to an alternating magnetic field. The ferrofluid, composed of dextran-coated Fe3O4 nanoparticles (diameter 13…
Goetze and Woelfle (GW) wrote the conductivity in terms of a memory function M as (ine2/m)/(omega+M(omega)), where M=i/tau in the Drude limit. The analytic properties of -M are the same as those of the self-energy of a retarded Green's function. In the approximate treatment of GW, -M closely resembles a self-energy, w…
We demonstrate the microscopic role of oxygen vacancies spatially confined within nanometer inter-spacing (about 1 nm) in BiFeO3, using resonant soft X-ray scattering techniques and soft X-ray spectroscopy measurements. Such vacancy confinements and total number of vacancy are controlled by substitution of Ca(2+) for…
The Jahn-Teller effect is a fascinating and ubiquitous phenomenon in modern quantum physics and chemistry. We propose a class of oxides with a melilite structure ${\mathrm{Ba}}_{2}T{\mathrm{Ge}}_{2}{\mathrm{O}}_{7}$ $(T=\text{V},\text{Ni})$ where Jahn-Teller distortions are mainly responsible for the appearance of ele…
The exchange bias (EB) effect has been observed in magnetic Bi$_{0.9}$Gd$_{0.1}$Fe$_{0.9}$Ti$_{0.1}$O$_3$ nanoparticles. The influence of magnetic field cooling on the exchange bias effect has also been investigated. The magnitude of the exchange bias field ($H_{EB}$) increases with the cooling magnetic field, showing…
Using the first-principles GW-Bethe-Salpeter equation method, here we study the excited-state properties, including quasi-particle band structures and optical spectra, of phosphorene, a two-dimensional (2D) atomic layer of black phosphorus. The quasi-particle band gap of monolayer phosphorene is 2.15 eV and its optica…
Freestanding ultrathin metallic nanosheets (FUMNSs) with atomic thickness attract extensive attention because they display remarkable advantages over their bulk counterparts by virtue of their large specific area, high aspect ratio, and unsaturated surface coordination. The state of the art of research on FUMNSs is re…
We studied the temperature dependence of the up-conversion emission in the green and the red regions of the electromagnetic spectrum of Ho,Yb:KLu(WO 4 ) 2 nanocrystals after excitation at 980 nm and analyzed their possible applications as thermal sensors in luminescence thermometry in the RT to 673 K range by using di…
We study, both experimentally and theoretically, the second-order nonlinear response from resonant metasurfaces composed of metal–dielectric nanodisks. We demonstrate that by exciting the resonant optical modes of the composite nanoparticles we can achieve strong enhancement of the second-harmonic signal from the meta…
The prospects of all known noncentrosymmetric alkali and/or alkaline earth beryllium borates for nonlinear optical (NLO) generation in the deep-ultraviolet (DUV) spectral region are evaluated by first-principles studies. It is shown that all these crystals possess large enough energy band gaps and relatively strong NL…
Simple yet ubiquitous multimolecular assembly systems with color-tunable emissions are realized by cooperative electron donor-acceptor interactions, such as the boron-nitrogen (B-N) dative bond as a Lewis acid-base pair and charge transfer (CT) interactions. These are ternary-component systems consisting of a naphthal…
Hydrogenated TiO2 (H-TiO2) are considered one of the most promising materials for supercapacitors given its low-cost, high conductivity, and enhanced electrochemical activity. However, the electrochemical performances of H-TiO2 due to lacking suitable structures is unsatisfactory, and thus how to design energetic H-Ti…
Carbon quantum dots (CQDs) have recently attracted significant attention for both their fundamental science and technological applications as a new class of fluorescent zero-dimensional nanomaterials with a size below 10 nm. However, the reported methods of synthesis were generally less suitable for the large-scale pr…
BACKGROUND: The NanoSafety Cluster, a cluster of projects funded by the European Commision, identified the need for a computational infrastructure for toxicological data management of engineered nanomaterials (ENMs). Ontologies, open standards, and interoperable designs were envisioned to empower a harmonized approach…
Most, if not all, peptide- and protein-based hydrogels formed by self-assembly can be characterized as kinetically trapped 3D networks of fibrils. The propensity of disease-associated amyloid-forming peptides and proteins to assemble into polymorphic fibrils suggests that cross-β fibrils comprising hydrogels may also…