Search results for "Electron localization function"
showing 10 items of 55 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.
A Monte Carlo Study of the Low-Temperature Properties of Strongly Correlated Localized Particles in Disordered Systems
1993
A computer simulation method is presented, which yields the ground state as well as the low-energy excitations for disordered systems of many interacting particles. The efficiency of the method is demonstrated by the application to the Coulomb glass, i.e. many localized electrons with long-range interaction. The obtained knowledge about the specific configurations of a large number of excited states is only the starting point for further investigations. First results are presented which shed a new light on old controversies about the behaviour of correlated electrons within the Coulomb gap regime.
The multifractal character of the electronic states in disordered two-dimensional systems
1995
The nature of electronic states in disordered two-dimensional (2D) systems is investigated. With this aim, we present our calculations of both density of states and d.c. conductivity for square lattices modelling the Anderson Hamiltonian with on-site energies randomly chosen from a box distribution of width W. For weak disorder (W), the eigenfunctions calculated by means of the Lanczos diagonalization algorithm display spatial fluctuations reflecting their (multi)fractal behaviour. For increasing disorder the observed increase of the curdling of the wavefunction reflects its stronger localization. However, as a function of energy, the eigenstates at energy mod E mod /V approximately=1.5 are…
Metal Clusters, Quantum Dots, and Trapped Atoms
2010
In this chapter, we discuss the electronic structure of finite quantal systems on the nanoscale. After a few general remarks on the many-particle physics of the harmonic oscillator, likely being the most studied example for the many-body systems of finite quantal systems, we turn to the electronic structure of metal clusters. We discuss Jahn–Teller deformations for the so-called “ultimate” jellium model which assumes a complete cancelation of the electronic charge with the ionic background. Within this model, we are also able to understand the stable electronic shell structure of tetrahedral (three-dimensional) or triangular (two-dimensional [2D]) cluster geometries, resembling closed shell…
Electronic structure of quantum dots
2002
The properties of quasi-two-dimensional semiconductor quantum dots are reviewed. Experimental techniques for measuring the electronic shell structure and the effect of magnetic fields are briefly described. The electronic structure is analyzed in terms of simple single-particle models, density-functional theory, and "exact" diagonalization methods. The spontaneous magnetization due to Hund's rule, spin-density wave states, and electron localization are addressed. As a function of the magnetic field, the electronic structure goes through several phases with qualitatively different properties. The formation of the so-called maximum-density droplet and its edge reconstruction is discussed, and…
Spin polarized electron transport and partial localization of photoelectrons in highly doped photocathodes
2011
The results of experimental and theoretical studies of spin polarized electron transport in semiconductor SL used for photoemitter application are presented. The experimental study is based on the time resolved measurements of electron emission from the cathode after its photoexcitation by fs laser pulse. The response and spin relaxation times have been determined by means of measured time dependent intensity and polarization of electron emission. We also performed theoretical calculations of photocathode pulse response and compared the obtained results with experimental data. Our analysis testifies the presence of partial electron localization in SL. Electron capture by localized states le…
Weak itinerant ferromagnetism and electronic and crystal structures of alkali-metal iron antimonides: NaFe4Sb12andKFe4Sb12
2004
The synthesis, chemical, structural, and magnetic properties of alkali-metal compounds with filled-skutterudite structure, $\mathrm{Na}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$ and $\mathrm{K}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$, are described. X-ray and neutron diffraction and elemental analysis established the crystal structure without defects and disorder on the cation site. The temperature and pressure dependence of the cubic unit cell of $\mathrm{Na}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$ and the displacement parameter of Na are investigated. The electronic structure is calculated by density functional methods (LMTO, FPLO). Quantum chemical calculations (electron localization function) reveal …
Correlation energy of two-dimensional systems: Toward non-empirical and universal modeling
2009
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation energies. Here we extend a successful approximation for the correlation energy of the three dimensional inhomogeneous electron gas, originally introduced by Becke [J. Chem. Phys. {\bf 88}, 1053 (1988)], to the two-dimensional case. The approach aims to non-empirical modeling of the correlation-hole functions satisfying a set of exact properties. Furthermore, the electron current and spin are explicitly taken into account. As a result, good performance is …
Towards an Understanding of the Polar Diels–Alder Reactions of Nitrosoalkenes with Enamines: A Theoretical Study
2006
The polar Diels–Alder reactions of nitrosoalkenes with enamines have been studied using DFT methods at the B3LYP/6-31G* level of theory. These Diels–Alder reactions are characterized by a nucleophilic attack of the enamine at the conjugated position of the nitrosoalkene with concomitant ring-closure. The reactions present a total regioselectivity and a large endo selectivity. The analysis, based on the global electrophilicity of the reagents in the ground state, the natural bond orbital (NBO), and the topological analysis of the electron localization function (ELF) in the endo transition state (TS) and “halfway” along the IRC between the TS and cycloadduct, correctly explain the polar natur…
Electron correlation in metal clusters, quantum dots and quantum rings
2009
This short review presents a few case studies of finite electron systems for which strong correlations play a dominant role. In simple metal clusters, the valence electrons determine stability and shape of the clusters. The ionic skeleton of alkali metals is soft, and cluster geometries are often solely determined by electron correlations. In quantum dots and rings, the electrons may be confined by an external electrostatic potential, formed by a gated heterostructure. In the low density limit, the electrons may form so-called Wigner molecules, for which the many-body quantum spectra reveal the classical vibration modes. High rotational states increase the tendency for the electrons to loca…