Related papers: Structural complexity in Prussian blue analogues
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
We present neutron diffraction analysis of BaFe$_2$(As$_{1-x}$P$_x$)$_2$ over a wide temperature (10 to 300 K) and compositional ($0.11 \leq x \leq 0.79$) range, including the normal state, the magnetically ordered state, and the…
Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…
The most recent H1 and ZEUS data for diffractive structure functions are analyzed under three different theoretical approaches. This includes the Pomeron Structure Function (PSF) framework, Bartels-Ellis-Kowalski-Wusthoff (BEKW) color…
Special bases of orthogonal polynomials are defined, that are suited to expansions of density and potential perturbations under strict particle number conservation. Particle-hole expansions of the density response to an arbitrary…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we…
Interactions of high momentum partons with Quark-Gluon Plasma created in relativistic heavy-ion collisions provide an excellent tomography tool for this new form of matter. Recent measurements for charged hadrons and unidentified jets at…
Two effectively one-dimensional parallel coupled Bose-Einstein condensates in the presence of external potentials are studied. The system is modelled by linearly coupled Gross-Pitaevskii equations. In particular, grey-soliton-like solutions…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study we demonstrate that local 'structural simplicity', embodied by the degree to…
The chapter presents the problem of the complexity of plastic flow in alloys, which is manifested by serrated deformation curves and transient plastic strain localizations. This phenomenon uncovers an inherently collective nature of the…
We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point…
The strangeness content of nucleon form factors is analyzed in a two-component model with a quark-like intrinsic structure surrounded by a meson cloud. A comparison with the available experimental data from the SAMPLE, PVA4, HAPPEX and G0…
Amorphous materials are integral part of todays technology, they commonly are performant and versatile in integration. Consequently, future applications increasingly aim to harvest the potential of the amorphous state. Establishing its…
We use electronic structure calculations based upon density functional theory to search for ideal plasmonic materials among the alkali noble intermetallics. Importantly, we use density functional perturbation theory to calculate the…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
Persistent spin textures (PSTs) in solid-state materials arise from a unidirectional spin-orbit field in momentum space and offer a route to deliver long carrier spin lifetimes sought for future quantum microelectronic devices. Nonetheless,…