Search results for "ELECTRONIC STRUCTURE"
showing 10 items of 722 documents
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 scattering and spin-polarized hybrid interface states at a metal-organic interface
2011
Spin scattering at the interface formed between metallic Fe and Cu-phthalocyanine molecules is investigated by spin-polarized scanning tunneling spectroscopy and spin-resolved photoemission. The results are interpreted using first-principles electronic structure theory. The combination of experimental and theoretical techniques allows us to shed light on the role of hybrid interface states for the spin scattering. We show that Cu-phthalocyanine acts, via hybrid interface states, as a local spin filter up to room temperature both below and above the Fermi energy, ${E}_{\mathrm{F}}$. At the same time, the molecule behaves as a featureless scattering barrier in a region of about 1 eV around ${…
Optical studies of gap, hopping energies, and the Anderson-Hubbard parameter in the zigzag-chain compoundSrCuO2
2001
We have investigated the electronic structure of the zig-zag ladder (chain) compound ${\mathrm{SrCuO}}_{2}$ combining polarized optical absorption, reflection, photoreflectance, and pseudo-dielectric-function measurements with the model calculations. These measurements yield an energy gap of 1.42 eV (1.77 eV) at 300 K along (perpendicular to) the Cu-O chains. We have found that the lowest-energy gap, the correlation gap, is temperature independent. The electronic structure of this oxide is calculated using both the local-spin-density approximation with gradient correction method and the tight-binding theory for the correlated electrons. The calculated density of electronic states for noncor…
Magnetic interaction between coupled quantum dots
2000
We study the magnetic coupling in artificial molecules composed of two and four laterally coupled quantum dots. The electronic ground-state configurations of such systems are determined by applying current spin density functional theory which allows to include effects of magnetic fields. While the ground-state of a two-dot molecule with strong enough inter-dot coupling tends to be antiferromagnetic with respect to the spins of the single dot components, we find that a square lattice of four dots has a ferromagnetic ground state.
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
2017
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping including arbitrary couplings) dynamics method. The implementation is intended to enable computationally efficient, reliable, and easy-to-use nonadiabatic dynamics simulations of intersystem crossing in organic molecules. The methodology is evaluated for the 2-thiouracil molecule. It is shown that ADC(2) yields reliable excited-state energies, wave functions, and spin-orbit coupling terms for this molecule. Dynamics simulations are compared to previously re…
Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions: New Developments and Applications
2018
At the interface, the properties of water can be rather different from those observed in the bulk. In this chapter we present an overview of our computational approach to understand water structure and dynamics at the interface including atomistic and electronic structure details. In particular we show how Density Functional Theory-based molecular dynamics simulations (DFT-MD) of water interfaces can provide a microscopic interpretation of recent experimental results from surface sensitive vibrational Sum Frequency Generation spectroscopy (SFG). In our recent work we developed an expression for the calculation of the SFG spectra of water interfaces which is based on the projection of the at…
Fourier-transform spectroscopy and relativistic electronic structure calculation on the c3Σ+ state of KCs
2021
Abstract The Ti:Saphire laser operated within 13800 - 11800 cm − 1 range was used to excite the c 3 Σ + state of KCs molecule directly from the ground X 1 Σ + state. The laser-induced fluorescence (LIF) spectra of the c 3 Σ + → a 3 Σ + transition were recorded with Fourier-transform spectrometer within 8000 to 10000 cm − 1 range. Overall 673 rovibronic term values belonging to both e / f -components of the c 3 Σ + ( Ω = 1 ± ) state of 39 KCs, covering vibrational levels from v = 0 to about 45, and rotational levels J ∈ [ 11 , 149 ] were determined with the accuracy of about 0.01 cm − 1 ; among them 7 values for 41 KCs. The experimental term values with v ∈ [ 0 , 22 ] were involved in a dire…
Permanent electric dipoles andΛ-doubling constants in the lowestΠ1states of RbCs
2005
The article presents first experimental data on the Stark induced $e\text{\ensuremath{-}}f$ mixing in the $(4)\phantom{\rule{0.2em}{0ex}}^{1}\ensuremath{\Pi}$ state of the $^{85}\mathrm{Rb}^{133}\mathrm{Cs}$ molecule, as well as the ab initio calculations of permanent electric dipole moments $(d)$ in the $(1,2,3,4)\phantom{\rule{0.2em}{0ex}}^{1}\ensuremath{\Pi}$ states and $q$ factors in the $(2,4)\phantom{\rule{0.2em}{0ex}}^{1}\ensuremath{\Pi}$ states. The appearance of the ``forbidden'' lines in the laser-induced $(4)\phantom{\rule{0.2em}{0ex}}^{1}\ensuremath{\Pi}\ensuremath{\rightarrow}X\phantom{\rule{0.2em}{0ex}}^{1}\ensuremath{\Pi}^{+}$ fluorescence spectrum in the presence of an elect…
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.
Crystal symmetry and pressure effects on the valence band structure ofγ-InSe andε-GaSe: Transport measurements and electronic structure calculations
2005
This paper reports on Hall effect and resistivity measurements under high pressure up to 3--4 GPa in $p$-type $\ensuremath{\gamma}$-indium selenide (InSe) (doped with As, Cd, or Zn) and $\ensuremath{\epsilon}$-gallium selenide (GaSe) (doped with N or Sn). The pressure behavior of the hole concentration and mobility exhibits dramatic differences between the two layered compounds. While the hole concentration and mobility increase moderately and monotonously in $\ensuremath{\epsilon}$-GaSe, a large increase of the hole concentration near 0.8 GPa and a large continuous increase of the hole mobility, which doubled its ambient pressure value by 3.2 GPa, is observed in $\ensuremath{\gamma}$-InSe.…