Search results for "Localization function"

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…

A high-temperature x-ray absorption spectroscopy study of

1996

We present for the first time a high-temperature x-ray absorption spectroscopy study of at the edge. The analysis both of the XANES and of the EXAFS regions shows that, in , a progressive localization of the 5d states following the temperature rise is accompanied at T > 350 K by a distortion of the octahedra, which increases up to the decomposition temperature . The distortion leads to the lowering of the rhenium site symmetry from and is due to the electron - phonon coupling of the 5d electrons with the and phonons and to the Jahn - Teller effect caused by the rhenium electron which becomes localized at high temperature.

A molecular electron density theory study for [3 + 2] cycloaddition reactions of 1‐pyrroline ‐1‐oxide with disubstituted acetylenes leading to bicycl…

2020

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…

Crystal behavior of potassium bromate under compression.

2015

We report on high-pressure angle-dispersive X-ray diffraction data up to 15 GPa andab initiototal-energy calculations up to 242 GPa for KBrO3. No phase transition was found below 15 Pa in contrast to previously reported data. Its experimental bulk modulus in the quasi-hydrostatic regime isB0= 18.8 (9) GPa with a bulk modulus pressure derivativeB′0= 8.2 (4). However, according to ourab initiocalculations, KBrO3significantly reduces its rhombohedral distortionviasmall cooperative movements of the atoms and the structure progressively approaches the cubic symmetry, where the KBr subarray would adopt a topology similar to that of the corresponding B2-type bromide. This rearrangement of atoms is…

Energetics of hydride and electron pair attachment to EX30/+ (E=B, C, Al, Si and X=F, Cl, Br, I) and the study of bonding trends among EX30/+, EX32−/…

2004

Abstract A theoretical gas-phase “ligand-free” or “electron pair affinity” (EPA) approach, based on CCSD(T)/(SDB-)cc-pVTZ//MP2/(SDB-)cc-pVTZ electronic structure calculations, is introduced as a possible means for determining Lewis acidity trends among planar EX30/+ (E = B, C, Al, Si; X = F, Cl, Br, I) species. In this treatment, the free electron pair is considered to be an extreme Lewis base. The calculated EPA values are compared with experimental Lewis acidities, previously calculated fluoride ion affinity (FIA) and hydride ion affinity (HA) trends, and are found to exhibit reasonable correlations in all cases. The bonding in the planar and trigonal pyramidal conformations of EX30/+ and…