Materials Literature
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Kesterite ${\mathrm{I}}_{2}\text{\ensuremath{-}}\mathrm{II}\text{\ensuremath{-}}\mathrm{IV}\text{\ensuremath{-}}{\mathrm{V}}_{4}$ semiconductors are promising solar absorbers for photovoltaics applications. The band gap and its character, either direct or indirect, are fundamental properties determining photovoltaic-d…
Modern applications require a robust and theoretically solid tool for the realistic modeling of electronic states in low dimensional nanostructures. The $k \cdot p$ theory has fruitfully served this role for the long time since its establishment. During the last three decades several problems have been detected in con…
Despite most of the applications of anatase nanostructures rely on photoexcited charge processes, yet profound theoretical understanding of fundamental related properties is lacking. Here, by means of ab initio ground and excited-state calculations, we reveal, in an unambiguous way, the role of quantum confinement eff…
We have investigated the trends in the formation of carbon vacancies in binary transition metal (TM) carbides using density functional calculations for two common TM carbide crystal structures, namely the B1 (rock-salt) and WC structure types. The TM are taken from group IV (Ti, Zr, Hf), V (V, Nb, Ta) and VI (Cr, Mo,…
We synthesized lanthanum hydride (LaHx) by laser heating of lanthanum in hydrogen atmosphere at pressure P = 170 GPa. The sample shows a superconducting step at 209 K and 170 GPa and temperature dependence of resistance. By releasing the pressure to 150 GPa, the superconducting transition temperature Tc increases to 2…
Developing new technologies for the simultaneous removal of NO x and dioxins from metallurgical facility and waste incinerator emissions remains challenging. Here, we present a new synergistic improvement effects of NO x and chlorobenzene (CB) on the MnO x –CeO 2 catalyst. CB promoted both the NO x conversion and N 2…
Graphene being a zero-gap material, considerable efforts have been made to develop semiconductors whose structure is compatible with its hexagonal lattice. Size reduction is a promising way to achieve this objective. The reduction of both dimensions of graphene leads to graphene quantum dots. Here, we report on a sing…
Complex oxide interfaces have mesmerized the scientific community in the last decade due to the possibility of creating tunable novel multifunctionalities, which are possible owing to the strong interaction among charge, spin, orbital, and structural degrees of freedom. Artificial interfacial modifications, which incl…
We present a simple, yet general, deep neural network representation of the potential energy surface for atomic and molecular systems. It is "first-principle" based, in the sense that no ad hoc approximations or empirical fitting functions are required. When tested on a wide variety of examples, it reproduces the orig…
The accumulated knowledge of nanoparticle (NP) synthesis for the last 30 years has enabled the development of functional NPs for biomedical applications. Especially, NPs with multifunctional capabilities are gaining popularity as the demand for versatile and efficient NP agents increases. Various combinations of funct…
Nanoparticles (NPs) are currently used in diagnosis and treatment of many human diseases, including autoimmune diseases and cancer. However, cytotoxic effects of NPs on normal cells and living organs is a severe limiting factor that hinders their use in clinic. In addition, diversity of NPs and their physico-chemical…
Two-dimensional (2D) ferromagnetic semiconductors have been recognized as the cornerstone for next-generation electric devices, but the development is highly limited by the weak ferromagnetic coupling and low Curie temperature ( T C ). Here, we reported a general mechanism which can significantly enhance the ferromagn…
Metal-organic complexes assembled from coordinative interactions are known to be able to display a wide range of photoluminescent behaviors benefiting from an extensive number of metal ions, organic linkers, and inclusion guests, depending on the multifaceted nature of their chemical structures and photophysical prope…
Self-healing coatings inspired by biological systems possess the ability to repair physical damage or recover functional performance with minimal or no intervention. This article provides a comprehensive and updated review on the advantages and limitations associated with common autonomous and non-autonomous self-heal…
Double-layer heterostructures were studied. The energetic influence of the quasi-twodimensional materials (MoS2 and WSe2) on the electrical properties of graphene was simulated. Electron density functional (DFT) implemented into VASP program was chosen to take into account van der Waals forces. Interlayer distances we…
A series of binary-doped CoSb 3 with Te and Se/Sn bulk compounds Co 4 Sb[Formula: see text]Te x Sn y /Se y ([Formula: see text] and 0.6, [Formula: see text] and 0.3), have been successfully prepared via a simple high pressure and high-temperature (HPHT) method. And, the influence of the doping elements on the microstr…
Summary Brazing technology allows metallurgical joining of dissimilar materials using a filler material. In this paper, brazing technology applied to casing connections is presented as an enhancement of existing (premium) connections and/or a replacement of metal/metal seals. The initial application was triggered by c…
By means of replica exchange molecular dynamics simulations we investigate how the length of a silk-like, alternating diblock oligopeptide influences its secondary and quaternary structure. We carry out simulations for two protein sizes consisting of three and five blocks, and study the stability of a single protein,…
Abstract The breaking of orthorhombic to tetragonal crystal symmetry is realized by increasing the PrMnO 3 layer thickness in the superlattices consisting two ferromagnets, SrRuO 3 and PrMnO 3 . The octahedral rotation pattern is a + c − c − and a 0 a 0 c − type for the superlattices with orthorhombic and tetragonal p…
Abstract Environment‐sensitive fluorescent probes are of great importance in chemical and biological research. We have developed a cationic benzothizole derivative that has a pyrene moiety at the tip of the hydrophobic tail. The probe is of comparable length as the cetyl trimethyl ammonium bromide (CTAB) and sodium do…