Related papers: Unusual hydrogen atom display in solid acids
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid…
It was recently pointed out that so-called "superhydrides", hydrogen-rich materials that appear to become superconducting at high temperatures and pressures, exhibit physical properties that are different from both conventional and…
The anomalous properties of water in the supercooled state are numerous and well-known. Particularly striking are the strong changes in dynamic properties that appear to display divergences at temperatures close to -- but beyond -- the…
Magnetic excitations of single atoms on surfaces have been widely studied experimentally in the past decade. Lately, systems with unprecedented magnetic stability started to emerge. Here, we present a general theoretical investigation of…
The superconducting transition in the layered organic compound \alpha-(BEDT-TTF)_2KHg(SCN)_4 has been studied in the two hydrostatic pressure regimes where a charge-density wave is either present or completely suppressed. Within the…
Experiments on a sufficiently disordered two-dimensional (2D) electron system in silicon reveal a new and unexpected kind of metallic behavior, where the conductivity decreases as \sigma (n_s,T)=\sigma (n_s,T=0)+A(n_s)T^2 (n_s-carrier…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
Ultra-cold atomic systems are among the most promising platforms that have the potential to shed light on the complex behavior of many-body quantum systems. One prominent example is the case of a dense ensemble illuminated by a strong…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
We investigate the dynamics of a particle moving randomly along a disordered hetero-polymer subjected to rapid conformational changes which induce superdiffusive motion in chemical coordinates. We study the antagonistic interplay between…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
The complex dynamical phases of quantum systems are dictated by atomic interactions that usually evoke an emergent periodic order. Here, we study a quantum many-body system with two competing and substantially different long-range…
Tetrahedral liquids such as water and silica-melt show unusual thermodynamic behavior such as a density maximum and an increase in specific-heat when cooled to low temperatures. There is a debate in the literature whether these phenomena…
The electronic phase diagrams of many highly correlated systems, and in particular the cuprate high temperature superconductors, are complex, with many different phases appearing with similar-sometimes identical-ordering temperatures even…
Some of the highest-transition-temperature superconductors across various materials classes exhibit linear-in-temperature `strange metal' or `Planckian' electrical resistivities in their normal state. It is thus believed by many that this…
Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect…
The possibility of investigating the dynamics of solids on timescales faster than the thermalization of the internal degrees of freedom has disclosed novel non-equilibrium phenomena that have no counterpart at equilibrium. Transition metal…
Even something as conceptually simple as adsorption of electronegative adatoms on metal surfaces, where repulsive lateral interactions are expected for obvious reasons, can lead to unanticipated behavior. In this context, we explain the…