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In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability.…
The electronic structure of pure niobium and the niobium-titanium alloy Nb$_{0.44}$Ti$_{0.56}$ in the bcc-phase at pressures up to $250$ GPa is investigated, to reveal possible factors conducing toward the robust superconductivity reported…
We use a functional renormalization group approach to study the instabilities due to electron-electron interactions in a bilayer honeycomb lattice model with AA stacking, as it might be relevant for layered graphene with this structure.…
Ba$_2$IrO$_4$ has been refined in the tetragonal $I4/mmm$ phase without octahedral rotations, and its physical properties have been interpreted in this high-symmetry structure. However, the dynamical stability of this undistorted phase has…
The iron-based superconductors allow for a zoo of possible order parameters due to their orbital degrees of freedom. These order parameters are often written in an orbital basis, as this allows to distinguish their different symmetry.…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…
The recent application of concepts from condensed-matter physics to photoelectron spectroscopy (PES) of volatile, liquid-phase systems has enabled the measurement of electronic energetics of liquids on an absolute scale. Particularly,…
In this work, the mechanical response oF an one-dimensional active solid -- defined as a network of active stochastic particles interacting by nonlinear hard springs -- subject to an external deformation force, is numerically studied and…
The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
The BaAl$_4$ prototype crystal structure is the most populous of all structure types, and is the building block for a diverse set of sub-structures including the famous ThCr$_2$Si$_2$ family that hosts high-temperature superconductivity and…
Barium monofluoride (BaF) is a promising molecular species for precision tests of fundamental symmetries and interactions. We present a combined theoretical and experimental study of BaF spectra and isotope shifts, focusing in particular on…
The properties of liquid dispersions, such as foams or emulsions, depend strongly on the volume fraction $\phi$ of the continuous phase. Concentrating on the example of foams, we show experimentally and theoretically that $\phi$ may be…
Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…
The instability of a Fermi-liquid drop with respect to bulk density distortions is considered. It is shown that the presence of the surface strongly reduces the growth rate of the bulk instability of the finite Fermi-liquid drop because of…
To pursuit high electrochemical performance of supercapacitors based on Faradaic charge-transfer with redox reaction or absorption/desorption effect, the intercalation efficiency of electrolyte ions into electrode materials is a crucial…
Six recently developed exchanged functionals for pairing with different two versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the…
Molecular functionalization of nanoparticles and metallic substrates can be used to tune their properties for specific applications. However, polycrystalline substrates and nanoparticles exhibit surface planes with distinct crystallographic…
Let $S$ be a semigroup and $X$ a Banach space. The functional equation $\phi (xyz)+ \phi (x) + \phi (y) + \phi (z) = \phi (xy) + \phi (yz) + \phi (xz)$ is said to be stable for the pair $(X, S)$ if and only if $f: S\to X$ satisfying $\|…