Related papers: Non-Nominal Value of the Dynamical Effective Charg…
The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles by different techniques. Its band-by-band decomposition appeared recently as a powerful tool…
The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles following different techniques. We establish the connections existing between these different…
We investigate the chemical bonding characteristics of the transition metal dichalcogenides based on their static and dynamical atomic charges within Density Functional Theory. The dynamical charges of the trigonal transition metal…
Based on recent first-principles computations in perovskite compounds, especially BaTiO3, we examine the significance of the Born effective charge concept and contrast it with other atomic charge definitions, either static (Mulliken,…
Amorphous aluminum oxide Al$_2$O$_3$ (a-Al$_2$O$_3$) layers grown by various deposition techniques contain a significant density of negative charges. In spite of several experimental and theoretical studies, the origin of these charges…
Born dynamical charges ($\textbf{Z}^\text{dyn}$) play a key role in the lattice dynamics of most crystals, including both insulators and metals in the nonadiabatic ("clean") regime. Very recently, the so-called static Born charges,…
We present exact solutions for two interacting electrons on an artificial atom and on an artificial molecule made by one and two (single level) quantum dots connected by ideal leads. Specifically, we calculate the accumulated charge on the…
The electronic structure in alkaline earth AeO (Ae = Be, Mg, Ca, Sr, Ba) and post-transition metal oxides MeO (Me = Zn, Cd, Hg) is probed with oxygen K-edge X-ray absorption and emission spectroscopy. The experimental data is compared with…
Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more…
We describe a variational theory of multi-band two-dimensional electron gases that captures the interplay between electrostatic confining potentials, orbital-dependent interlayer electronic hopping and electron-electron interactions, and…
Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the…
The band gap of alkali halides, alkaline-earth oxides, Al2O3 and SiO2 crystals has been calculated using the Perturbed-Ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways:…
We compute the surface charges associated to $p-$form gauge fields in arbitrary spacetime dimension for large values of the radial coordinate. In the critical dimension where radiation and Coulomb falloff coincide we find asymptotic charges…
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the…
Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
An anomalous $(2\times2)$ charge density wave (CDW) phase emerges in monolayer 1T-TiTe$_2$ which is absent for the bulk compound, and whose origin is still poorly understood. Here, we investigate the electronic band structure evolution…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so we uncover discrepancies…
Atomic properties of warm dense matter is an active field of research. Understanding transport properties of these states is essential for providing coefficients needed by magneto-radiative hydrodynamics codes for many studies, including…