Materials Literature
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An exact analytical solution of integro-differential equations, which describe the phase transitions in supercooled binary melts, is constructed with allowance for fluctuating rates of crystal growth. A complete solution of the corresponding Fokker–Planck and balance equations is found for arbitrary nucleation kinetic…
A series of [(C^N)2 Ir(acac)] complexes [{5-(2-R-CB)ppy}2 Ir(acac)] (3 a-3 g; acac=acetylacetonate, CB=o-carboran-1-yl, ppy=2-phenylpyridine; R=H (3 a), Me (3 b), iPr (3 c), iBu (3 d), Ph (3 e), CF3 C6 H4 (3 f), C6 F5 (3 g)) with various 2-R-substituted o-carboranes at the 5-position in the phenyl ring of the ppy liga…
Aluminum complexes of non-chiral-salalen ligands were investigated in the catalysis of ring-opening polymerization (ROP) of lactide and ε-caprolactone and in their copolymerization. The aluminum-salalen complexes were found to polymerize all varieties of lactide, namely: l-, d-, rac- and meso-lactide, and showed moder…
Ceria (CeO2) is a promising dilute magnetic semiconductor. Several studies report that the intrinsic and extrinsic structural defects are responsible for room temperature ferromagnetism in undoped and transition metal doped CeO2 nanostructures; however, the nature of the kind of defect necessary to promote and stabili…
The answer to the compelling question of whether nanomaterials are new or not is debated by leading scientists.
Rare‐earth substitution in the multiferroic BiFeO3 (BFO) material holds promise for resolving drawbacks inherent to pure BFO, and for enhancing piezoelectric and magneto‐electric properties via a control of structural and magnetic characteristics. Rare‐earth‐doped BFO solid solutions also exhibit unresolved features,…
A facile protocol for the self-assembly of the rGO/β-MnO 2 hybrid hydrogel with ultrafine structure and precise control of mass-loading for high performance supercapacitors is reported.
The question whether a nonlinear localized mode (discrete soliton/breather) can be mobile in a lattice has a standard interpretation in terms of the Peierls-Nabarro (PN) potential barrier. For the most commonly studied cases, the PN barrier for strongly localized solutions becomes large, rendering these essentially im…
Time- and angle-resolved photoemission measurements on two doped graphene samples displaying different doping levels reveal remarkable differences in the ultrafast dynamics of the hot carriers in the Dirac cone. In the more strongly (n-)doped graphene, we observe larger carrier multiplication factors (>3) and a signif…
Graphene, made of sp^{2} hybridized carbon, is characterized with a Dirac band, representative of its underlying 2D hexagonal lattice. The fundamental understanding of graphene has recently spurred a surge in the search for 2D topological quantum phases in solid-state materials. Here, we propose a new form of 2D mater…
Rare earth free alloys are in focus of permanent magnet research since the accessibility of the elements needed for nowadays conventional magnets is limited. Tetragonally strained iron-cobalt (Fe-Co) has attracted large interest as promising candidate due to theoretical calculations. In experiments, however, the appli…
The behavior of ${\mathrm{PbTiO}}_{3}$ under uniaxial strains and stresses is investigated from first-principles calculations within density functional theory. We show that irrespective of the uniaxial mechanical constraint applied, the system keeps a purely ferroelectric ground state, with the polarization aligned ei…
Abstract Compounds displaying delayed fluorescence (DF), from severe concentration quenching, have limited applications as nondoped organic light‐emitting diodes and material sciences. As a nondoped fluorescent emitter, aggregation‐induced emission (AIE) materials show high emission efficiency in their aggregated stat…
Density functional theory is used to study the adsorption of guaiacol and its initial hydrodeoxygenation (HDO) reactions on Pt(111). Previous Brønsted-Evans-Polanyi (BEP) correlations for small open-chain molecules are inadequate in estimating the reaction barriers of phenolic compounds except for the side group (meth…
Open cell foams have diverse industrial applications e.g. heat exchangers, structured reactors, filtration due to their unique properties such as high porosity and high specific surface area. In order to theoretically determine the geometric specific surface area and relationships between geometrical parameters of iso…
We report the formation of a nonmagnetic band insulator at the isopolar interface between the antiferromagnetic Mott-Hubbard insulator LaTiO_{3} and the antiferromagnetic charge transfer insulator LaFeO_{3}. By density-functional theory calculations, we find that the formation of this interface state is driven by the…
The need to populate the fusion materials engineering data base has long been recognized, the IFMIF facility being the present proposed neutron source for this purpose. Re-evaluation of the regulatory approach for the EU proposed DEMO device shows that the specification of the neutron source can be reduced with respec…
We propose that Dirac cones can be engineered in phosphorene with fourfold-coordinated phosphorus atoms. The key is to separate the energy levels of the in-plane ( s , p x , and p y ) and out-of-plane ( p z ) oribtals through the sp 2 configuration, yielding respective σ - and π -character Dirac cones, and then quench…
With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calcu…
Graphene sustains transverse out-of-plane mechanical vibrations (flexural phonons). At the nanometer scale, these appear as travelling ripples, or cavities, if excited in counter-phase in alternate multilayers. In this work we explore by means of classical molecular dynamics simulations the possibility of using these…