Related papers: Quantum chemical studies on beryllium hydride olig…
The effects of edge hydrogenation and hydroxylation on the relative stability and electronic properties of hexagonal boron nitride quantum dots (h-BNQDs) are investigated. Zigzag edge hydroxylation is found to result in considerable…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
The equilibrium structures and electronic excitation spectra of the Ir(III) photosensitizer Ir(ppy)$_2$(bpy)]$^+$ bound to medium-sized silver clusters Ag$_n$ ($n=$19, 20) are investigated using time-dependent density functional theory. The…
We formulate a local picture of strongly correlated systems as a Feynman sum over atomic configurations. The hopping amplitudes between these atomic configurations are identified as the renormalization group charges, which describe the…
A study of the first excited states of beryllium atom starting from explicitly correlated wave functions is carried out. Several properties are obtained and discussed focusing on the analysis of the Hund's rules in terms of the…
We show that electrons on liquid helium display intrinsic bistability of resonant inter-subband absorption. The bistability occurs for comparatively weak microwave power. The underlying giant nonlinearity of the many-electron response…
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Through a 2-dimensionnal tight-binding crystal orbital approach and a (CuO2)2 square unit cell of parameter a, we show that a Cu2+/O2- -> Cu+/O- charge transfer is likely to occur at the M($\pi/a$, $\pi/a$) point of the Brillouin zone, for…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
Quantum coherence, a cornerstone of quantum mechanics, is of paramount importance for quantum information protocols. However, maintaining coherence in elementary particle systems presents significant challenges. In this work, we investigate…
In a two-dimensional electron gas, the electron-electron interaction generally becomes stronger at lower carrier densities and renormalizes the Fermi liquid parameters such as the effective mass of carriers. We combine experiment and theory…
Atomic physics has a profound impact on the physical properties of correlated electron materials. This article describes a prime example of this phenomenon. We provide a non-technical introduction to the physics of Hund metals, a broad…
Energy spectra and spin configurations of a system of N=4 electrons in lateral double quantum dots (quantum dot Helium molecules) are investigated using exact diagonalization (EXD), as a function of interdot separation, applied magnetic…
The optical conductivity [$\sigma(\omega)$] spectra of alkaline-earth-filled skutterudites with the chemical formula $A^{2+}M_{4}$Sb$_{12}$ ($A$ = Sr, Ba, $M$ = Fe, Ru, Os) and a reference material La$^{3+}$Fe$_{4}$Sb$_{12}$ were obtained…
We report the results of the first-principles calculation on the intermediate compounds of LiBH$_4$. The stability of LiB$_3$H$_8$ and Li$_2$B$_n$H$_n (n=5-12)$ has been examined with the ultrasoft pseudopotential method based on the…
We investigate the electronic structure of the beryllium atom subjected to a strong magnetic field in the regime 0 <= gamma <= 10 a.u. The ground as well as many excited states of spin singlet, triplet and quintet multiplicity covering the…