Materials Literature
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Non-aqueous Mg-ion batteries offer a promising way to overcome safety, costs, and energy density limitations of state-of-the-art Li-ion battery technology.
We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected density functional theory calculations. From our total energy calculations, ammonium azide (AA) is found to be the thermodynamic ground state of N4H4 compounds in preference to…
We report on the fluidization dynamics of an attractive gel composed of non-Brownian particles made of fused silica colloids. Extensive rheology coupled to ultrasonic velocimetry allows us to characterize the global stress response together with the local dynamics of the gel during shear startup experiments. In practi…
Motivated by experimental nonmetallic features and high magnetic Curie temperatures in double perovskite Ca 2 CrReO 6 and Ca 2 FeReO 6 , we systematically investigate the structural, electronic, and magnetic properties of Ca 2 MReO 6 (M = Cr, Fe).
An in situ study of stress evolution and mechanical behavior of germanium as a lithium-ion battery electrode material is presented. Thin films of germanium are cycled in a half-cell configuration with lithium metal foil as counter/reference electrode, with 1M LiPF 6 in ethylene carbonate, diethyl carbonate, dimethyl c…
Titanium dioxide materials have been studied intensively and extensively for photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic process in the composite system. There are basically two contradictory viewpoints a…
We show, by means of molecular dynamics simulations, that the transformation from diamond to amorphous carbon occurring while sliding under pressure can be prevented by having at least two graphene layers between the diamond slabs. The resulting reduction of wear makes this combination of materials suitable for new co…
We develop a theoretical model to explain the long induction interval of water intake that precedes the onset of erosion due to degradation caused by hydrolysis in the recently synthesized and studied cross-linked polyanhydrides. Various kinetic mechanisms are incorporated in the model in an attempt to explain the exp…
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for the GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The complexity and variety of GO isomers, whose thermodynamic stability and formatio…
Double-perovskite A2BB'O6 oxides with magnetic B and B' ions and E*-type antiferromagnetic order (E*-AFM, i.e. the ↑↑↓↓ structure) are believed to exhibit promising multiferroic properties, and Y2CoMnO6 (YCMO) is one candidate in this category. However, the microscopic origins for magnetically induced ferroelectricity…
The amphiphilic nature of surfactant-like peptides is responsible for their propensity to aggregate at the nanoscale. These peptides can be readily used for a non-covalent functionalization of nanoparticles and macromolecules. This work reports an observation of supramolecular ensembles consisting of ultrashort carbon…
Strongly-coupled quantum dot molecules (QDMs) are widely employed in the design of a variety of optoelectronic, photovoltaic, and quantum information devices. An efficient and optimized performance of these devices demands engineering of the electronic and optical properties of the underlying QDMs. The application of…
We investigate strategies for increasing the thermopower of crown-ether-bridged anthraquinones. The novel design feature of these molecules is the presence of either () crown-ether or () diaza-crown-ether bridges attached to the side of the current-carrying anthraquinone wire. The crown-ether side groups selectively b…
The non-covalent functionalisation of graphene is an attractive strategy to alter the surface chemistry of graphene without damaging its superior electrical and mechanical properties. Using the facile method of aqueous-phase functionalisation on large-scale CVD-grown graphene, we investigated the formation of differen…
The random sequential adsorption of various particle shapes is studied in order to determine the influence of particle anisotropy on the saturated random packing. For all tested particles there is an optimal level of anisotropy which maximizes the saturated packing fraction. It is found that a concave shape derived fr…
Nanoscale inhomogeneities are typical for numerous metallic alloys and crucially important for their practical applications. At the same time, stabilization mechanisms of such a state are poorly understood. We present a general overview of the problem, together with a more detailed discussion of the prototype example,…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. Various charge distributions, bond lengths, energy bands, and densities of states strongly depend on different hydrogen configurations and concentrations. The competit…
Structural and electronic properties of ferroelectric columnar clusters constructed from benzene-1,3,5-tricarboxylic acid, (B3CA)N, were investigated at the Hartree-Fock level. It is shown that B3CA stacks form helix-shaped molecular tubes which are stabilized by intermolecular hydrogen bonds. It is furthermore shown…
The electronic energy band spectra of the alkali metal chalcogenides M 2 A (M: Li, Na, K, Rb; A: O, S, Se, Te) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham single-particle states have been found in the GGA (the generalized gradient approximation) fr…
The ability to pattern the location of pillars in epitaxial matrix-pillar nanocomposites is a key challenge to develop future technologies using these intriguing materials. One such model system employs a ferrimagnetic CoFe2O4 (CFO) pillar embedded in a ferroelectric BiFeO3 (BFO) matrix, which has been proposed as a p…