Search results for "Electronic density"
showing 10 items of 43 documents
Laplacian-level density functionals for the exchange-correlation energy of low-dimensional nanostructures
2010
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron problem. In particular, we show that spin-density functionals in the class of meta-generalized-gradient approximations can be greatly simplified by reducing the explicit dependence on the Kohn-Sham orbitals to the dependence on the electron spin density and its spatial derivatives. Tests on various quantum-dot systems show that the overall accuracy is well preserved, if not even improved, by the modifications.
Multicomponent Density-Functional Theory
2006
The coupling between electronic and nuclear motion plays an essential role in a wide range of physical phenomena.
Two-component density-functional theory: Application to positron states.
1985
A quantitative approach to calculating properties of inhomogeneous two-component Coulomb-Fermi systems is presented. As an application, the ground-state electronic structure of a jellium vacancy containing a trapped positron is calculated self-consistently. While the resulting density profiles and energetics are quite different from those obtained neglecting cross correlations, the conventional estimates for the annihilation rates are shown to remain valid, due to canceling effects of the increase in the mean electron density and the decrease in short-range screening.
Density gradients for the exchange energy of electrons in two dimensions
2009
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983), J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy b…
Localization–Delocalization in Bridged Mixed-Valence Metal Clusters: Vibronic PKS Model Revisited
2015
Here we describe a new vibronic model of mixed valence (MV) dimer inspired by the conventional Piepho, Krausz, and Schatz (PKS) approach. We attempted to partially lift the main restriction of the PKS model dealing with the vibronically independent moieties of a MV molecule. The refined version of the PKS model in which the bridging ligands are included deals with the three main interactions: electron transfer (integral t0) related to the high-symmetric ligand configuration, on-site vibronic coupling (parameter υ) arising from the modulation of the crystal field on the metal sites by the breathing displacements of their nearest ligand surroundings, and intercenter vibronic coupling (paramet…
Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of β-Sb2O3
2021
The structural, vibrational and electronic properties of the compressed beta-Sb2O3 polymorph, a.k.a. mineral valentinite, have been investigated in a joint experimental and theoretical study up to 23 GPa. The compressibility of the lattice parameters, unit-cell volume and polyhedral unit volume as well as the behaviour of its Raman- and IR-active modes under compression have been interpreted on the basis of ab initio theoretical simulations. Valentinite shows an unusual compressibility up to 15 GPa with four different pressure ranges, whose critical pressures are 2, 4, and 10 GPa. The pressure dependence of the main structural units, the lack of soft phonons, and the electronic density char…
First-principles simulations of the electronic density of states for superionic Ag2CdI4 crystals
2011
Abstract Energy band dispersion calculations have been performed for Ag 2 CdI 4 superionic within a framework of local density approximation (Perdew–Zunger parameterization) exploiting the first-principles CASTEP computer code. The ab-initio electronic structure simulations were performed for both ( I 4 and I 42 m ) types of e -Ag 2 CdI 4 crystalline structures. Principal optical functions as well as the density of electronic states in the spectral range of inter-band optical transitions (2.5 eV–20 eV) were determined. Theoretically calculated absorption coefficients derived from the obtained band structure are compared with appropriate experimental data.
Amorphous semiconducting passive film-electrolyte junctions revisited. The influence of a non homogeneous density of state on the differential admitt…
2006
Abstract An analysis of the electronic properties of amorphous semiconductor-electrolyte junction is reported for passive films grown on Nb in alkaline solution and in a large range of thickness (~20nm ÷ ~250nm). A modelling of electronic density of state (DOS) has been carried out by fitting EIS spectra, at different potentials and in a range of frequencies (0.1 Hz ≤ f ≤100 kHz), and differential admittance (DA) data of a-Nb 2 O 5 /El interface. The fitting of EIS and DA curves was performed by using the theory of amorphous semiconductor Schottky barrier and a non-homogeneous DOS distribution.
First-principles calculations of surfaceHcenters inBaF2
2010
H center, a hole trapped at an interstitial anion site, placed on the 111 surface of Barium fluoride BaF2 has been studied by using density functional theory DFT with hybrid exchange potentials, namely, DFT-B3PW. Two different configurations of surface H center are investigated carefully. Both surface H-center systems have strong relaxations because of the surface effect. In the configuration that the interstitial fluorine atom is within the surface, named case 1 in this paper, the unpaired electron is almost equally distributed onto the two atoms of the H center, which is quite different from the bulk H-center case. The other configuration with one of the F atoms of the H center located ab…
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and elec…
2018
Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems, but modeling such interfaces at the atomic level presents a serious challenge and approaches beyond standard methodologies are needed. An atomistic computational scheme needs to treat at least part of the system quantum mechanically to describe adsorption and reactions, while the entire system is in thermal equilibrium. The experimentally relevant macroscopic control variables are temperature, electrode potential, and the choice of the solvent and ions, and these need to be explicitly included in the computational model as well; this calls for a thermodynamic ensemble with fixed…