Related papers: The importance of intermediate range order in sili…
In the present paper we study slow-fast systems of coupled equations from fluid dynamics, where the fast component is perturbed by additive noise. We prove that, under a suitable limit of infinite separation of scales, the slow component of…
Alkaline earth silicate glasses $xCaO-(1-x)SiO_2$ exhibit a well marked threshold in Raman lineshapes which can be related to the onset of network rigidity as the concentration of calcium oxide $x$ is decreased. The present results are…
Understanding how temporal order degrades in quantum systems remains a central issue in nonequilibrium physics. Here we study the melting of discrete time crystals in a periodically driven holographic system, where a distinct (discrete)…
We show that the aging dynamics of a strong glass former displays a strikingly simple scaling behavior, connecting the average dynamics with its fluctuations, namely the dynamical heterogeneities. We perform molecular dynamics simulations…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
Spin orbit assisted Mott insulators such as sodium iridate (Na$_2$IrO$_3$) have been an important subject of study in the recent years. In these materials, the interplay of electronic correlations, spin-orbit coupling, crystal field effects…
Moment systems arise in a wide range of contexts and applications, e.g. in network modeling of complex systems. Since moment systems consist of a high or even infinite number of coupled equations, an indispensable step in obtaining a…
We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that…
The phase diagram and sound velocities of the Fe-Si binary alloy, crucial for understanding the Earth's core, are determined at inner core boundary pressure with \textit{ab-initio} accuracy through deep-learning-aided hybrid Monte Carlo…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
The three-phase interline described by a statistical continuum limit (i.e. quasi-boundary) has been postulated to gain a deeper insight into the reduction of CeO2 to CeO1.940 in a LiCl-KCl eutectic melt. Fabrication of a CeO2 superstructure…
The solid electrolyte interphase SEI critically dictates the cyclability and Coulombic efficiency of sodium-metal batteries, yet its dynamic formation mechanisms and atomic-scale evolution during electrochemical cycling remain elusive due…
We perform molecular dynamics simulations to investigate the relationship between structural order and water-like dynamic and thermodynamic anomalies in spherically-symmetric potentials having either one or two characteristic length scales.…
In underdoped cuprate superconductors, a rich competition occurs between superconductivity and charge density wave (CDW) order. Whether rotational symmetry breaking (nematicity) occurs intrinsically and generically or as a consequence of…
The electronic structure of BaFe$_2X_3$ ($X$ = S and Se) and CsFe$_2$Se$_3$ in which two-leg ladders are formed by the Fe sites are studied by means of x-ray absorption and resonant inelastic x-ray scattering spectroscopy. The x-ray…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The metal-hydride-based topochemical reduction process has produced novel thermodynamically unstable phases across various transition metal oxide series with unusual crystal structures and non-trivial ground states. Here, by such an oxygen…
We study a discrete non-autonomous system whose autonomous counterpart (with the frozen bifurcation parameter) admits a saddle-node bifurcation, and in which the bifurcation parameter slowly changes in time and is characterized by a sweep…
Studies of different experimental groups that explore the properties of a two-dimensional electron gas in silicon semiconductor systems ((100) Si metal-oxide-semiconductor field-effect transistors (MOSFETs) and (100) SiGe/Si/SiGe quantum…
From 59Co and 23Na NMR, we demonstrate the impact of the Na+ vacancy ordering on the cobalt electronic states in Na0.75CoO2: at long time scales, there is neither a disproportionation into 75 % Co3+ and 25 % Co4+ states, nor a mixed-valence…