arXiv subjects

Constantine Yannouleas

Publications and source records attributed to Constantine Yannouleas.

At least 73 records · Page 4Linked to original sources

arXiv2003

Unified description of floppy and rigid rotating Wigner molecules formed in quantum dots

Restoration of broken circular symmetry is used to explore the characteristics of the ground states and the excitation spectra of rotating Wigner molecules (RWM's) formed in two-dimensional parabolic N-electron quantum dots. In high magnetic fields, the RWM's are floppy rotors with the energies of the magic angular momentum (L) states obeying aL + b/L^{1/2}. Under such fields the ground-state energies (referenced to the kinetic energy in the lowest Landau level) approach the electrostatic energy of N point charges in the classical equilibrium molecular configuration. At zero field and strong interelectron repulsion, the RWM's behave like quasiclassical rigid rotors whose energies vary as L^2. The particular L-dependence in high B is inherent and natural to a floppy rotating WM, and it can be used as a crucial diagnostic tool for resolving the recently posed question whether the composite-fermion or the RWM picture is appropriate for QD's.

cond-mat.mes-hall↗

arXiv2003

Quantum dots in high magnetic fields: Rotating-Wigner-molecule versus composite-fermion approach

Exact diagonalization results are reported for the lowest rotational band of N=6 electrons in strong magnetic fields in the range of high angular momenta 70 <= L <= 140 (covering the corresponding range of fractional filling factors 1/5 >= nu >= 1/9). A detailed comparison of energetic, spectral, and transport properties (specifically, magic angular momenta, radial electron densities, occupation number distributions, overlaps and total energies, and exponents of current-voltage power law) shows that the recently discovered rotating-electron-molecule wave functions [Phys. Rev. B 66, 115315 (2002)] provide a superior description compared to the composite-fermion/Jastrow-Laughlin ones.

cond-mat.mes-hall↗

arXiv2003

Group theoretical analysis of symmetry breaking in two-dimensional quantum dots

We present a group theoretical study of the symmetry-broken unrestricted Hartree-Fock orbitals and electron densities in the case of a two-dimensional N-electron single quantum dot (with and without an external magnetic field). The breaking of rotational symmetry results in canonical orbitals that (1) are associated with the eigenvectors of a Hueckel hamiltonian having sites at the positions determined by the equilibrium molecular configuration of the classical N-electron problem, and (2) transform according to the irreducible representations of the point group specified by the discrete symmetries of this classical molecular configuration. Through restoration of the total-spin and rotational symmetries via projection techniques, we show that the point-group discrete symmetry of the unrestricted Hartree-Fock wave function underlies the appearance of magic angular momenta (familiar from exact-diagonalization studies) in the excitation spectra of the quantum dot. Furthermore, this two-step symmetry-breaking/symmetry-restoration method accurately describes the energy spectra associated with the magic angular momenta.

cond-mat.mes-hall↗

arXiv2002

Thermal quenching of electronic shells and channel competition in cluster fission

Experimental and theoretical studies of fission of doubly-charged Li, Na, and K clusters in the low fissility regime reveal the strong influence of electronic shell effects on the fission products. The electronic entropy controls the quenching of the shell effects and the competition between magic-fragment channels, leading to a transition from favored channels of higher mass symmetry to the asymmetric channel involving the trimer cation at elevated temperatures.

cond-mat.mtrl-sci↗

arXiv2002

Trial wave functions with long-range Coulomb correlations for two-dimensional N-electron systems in high magnetic fields

A new class of analytic wave functions is derived for two dimensional N-electron (2 <= N < infinity) systems in high magnetic fields. These functions are constructed through breaking (at the Hartree-Fock level) and subsequent restoration (via post-Hartree-Fock methods) of the circular symmetry. They are suitable for describing long-range Coulomb correlations, while the Laughlin and composite-fermion functions describe Jastrow correlations associated with a short-range repulsion. Underlying our approach is a collectively-rotating-electron-molecule picture, yielding for all N an oscillatory radial electron density.

cond-mat.mes-hall↗

arXiv2002

Strongly correlated wave functions for artificial atoms and molecules

A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of total spin and angular momentum symmetries via Projection Techniques. Illustrative applications are presented for the case of a two-electron helium-like single quantum dot and a hydrogen-like quantum dot molecule.

cond-mat.mes-hall↗

arXiv2002

Two-dimensional few electron systems in high magnetic fields: Composite-fermion or rotating-electron-molecule approach?

A new class of analytic and parameter-free, strongly correlated wave functions of simple functional form is derived for few electrons in two-dimensional quantum dots under high magnetic fields. These wave functions are constructed through breaking and subsequent restoration of the circular symmetry, and they offer a natural alternative to the Laughlin and composite-fermion functions. Underlying our approach is a collectively-rotating-electron-molecule picture. The angular momenta allowed by molecular symmetry correspond to the filling-factors' hierarchy of the fractional quantum Hall effect.

cond-mat.mes-hall↗

arXiv2001

Magnetic-field Manipulation of Chemical Bonding in Artificial Molecules

The effect of orbital magnetism on the chemical bonding of lateral, two-dimensional artificial molecules is studied in the case of a 2e double quantum dot (artificial molecular hydrogen). It is found that a perpendicular magnetic field reduces the coupling (tunneling) between the individual dots and, for sufficiently high values, it leads to complete dissociation of the artificial molecule. The method used is building on Lowdin's work on Projection Operators in Quantum Chemistry; it is a spin-and-space unrestricted Hartree-Fock method in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken). This method is able to describe the full range of couplings in two-dimensional double quantum dots, from the strong-coupling regime exhibiting delocalized molecular orbitals to the weak-coupling and dissociation regimes associated with a Generalized Valence Bond combination of atomic-type orbitals localized on the individual dots.

cond-mat.mes-hall↗

arXiv2001

Coupling and Dissociation in Artificial Molecules

We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the full range of couplings in two-dimensional double quantum dots, from the strong-coupling regime exhibiting delocalized molecular orbitals to the weak-coupling and dissociation regimes associated with a Generalized Valence Bond combination of atomic-type orbitals localized on the individual dots. The weak-coupling regime is always accompanied by an antiferromagnetic ordering of the spins of the individual dots. The cases of dihydrogen (H$_2$, $2e$) and dilithium (Li$_2$, $6e$) quantum dot molecules are discussed in detail.

cond-mat.mes-hall↗

arXiv2000

Multiply charged metal cluster anions

Formation, stability patterns, and decay channels of silver dianionic and gold trianionic clusters are investigated with Penning-trap experiments and a shell-correction method including shape deformations. The theoretical predictions pertaining to the appearance sizes and electronic shell effects are in remarkable agreement with the experiments. Decay of the multiply anionic clusters occurs predominantly by electron tunneling through a Coulomb barrier, rather than via fission, leading to appearance sizes unrelated to those of multiply cationic clusters.

cond-mat.mtrl-sci↗

arXiv2000

Spontaneous symmetry breaking in single and molecular quantum dots

Classes of spontaneous symmetry breaking at zero and low magnetic fields in single quantum dots (QD's) and quantum dot molecules (QDM's) are discussed in relation to the ratio R_W between the interelectron Coulomb repulsion and the harmonic confinement, using spin-and-Space unrestricted Hartree-Fock calculations. These include: Wigner crystallization for R_W > 1, and formation of non-crystallized electron puddles localized on the individual dots in QDM's, as well as spin-density waves in single QD's, for R_W < 1. Erratum: Subsequent to the the publication of our Letter, we have performed further systematic spin-and-space unrestricted Hartree-Fock calculations. While the behavior and magnitudes of the addition energies shown in our Letter are maintained, as well as our finding pertaining to the prevalent violation of Hund's first rule, our improved calculations yield in certain instances different spin polarizations.

cond-mat.mes-hall↗

arXiv2000

Collective and independent-particle motion in two-electron artificial atoms

Investigations of the exactly solvable excitation spectra of two-electron quantum dots with a parabolic confinement, for different values of the parameter R_W expressing the relative magnitudes of the interelectron repulsion and the zero-point kinetic energy of the confined electrons, reveal for large R_W a remarkably well-developed ro-vibrational spectrum associated with formation of a linear trimeric rigid molecule composed of the two electrons and the infinitely heavy confining dot. This spectrum transforms to one characteristic of a "floppy" molecule for smaller values of R_W. The conditional probability distribution calculated for the exact two-electron wave functions allows for the identification of the ro-vibrational excitations as rotations and stretching/bending vibrations, and provides direct evidence pertaining to the formation of such molecules.

cond-mat.mes-hall↗

arXiv2000

Formation and control of electron molecules in artificial atoms: Impurity and magnetic-field effects

Interelectron interactions and correlations in quantum dots can lead to spontaneous symmetry breaking of the self-consistent mean field resulting in formation of Wigner molecules. With the use of spin-and-space unrestricted Hartree-Fock (sS-UHF) calculations, such symmetry breaking is discussed for field-free conditions, as well as under the influence of an external magnetic field. Using as paradigms impurity-doped (as well as the limiting case of clean) two-electron quantum dots (which are analogs to helium-like atoms), it is shown that the interplay between the interelectron repulsion and the electronic zero-point kinetic energy leads, for a broad range of impurity parameters, to formation of a singlet ground-state electron molecule, reminiscent of the molecular picture of doubly-excited helium. Comparative analysis of the conditional probability distributions for the sS-UHF and the exact solutions for the ground state of two interacting electrons in a clean parabolic quantum dot reveals that both of them describe formation of an electron molecule with similar characteristics. The self-consistent field associated with the triplet excited state of the two-electron quantum dot (clean as well as impurity-doped) exhibits symmetry breaking of the Jahn-Teller type, similar to that underlying formation of nonspherical open-shell nuclei and metal clusters. Furthermore, impurity and/or magnetic-field effects can be used to achieve controlled manipulation of the formation and pinning of the discrete orientations of the Wigner molecules. Impurity effects are futher illustrated for the case of a quantum dot with more than two electrons.

cond-mat.mes-hall↗

arXiv2000

Decay channels and appearance sizes of doubly anionic gold and silver clusters

Second electron affinities of Au_N and Ag_N clusters and the dissociation energies for fission of the Au_N^{2-} and Ag_N^{2-} dianions are calculated using the finite-temperature shell-correction method and allowing for triaxial deformations. Dianionic clusters with N > 2 are found to be energetically stable against fission, leaving electron autodetachment as the dominant decay process. The second electron affinities exhibit pronounced shell effects in excellent agreement with measured abundance spectra for Au_N^{2-} (N < 30), with appearance sizes N=12 for gold dianionic clusters and N=24 for silver dianionic clusters.

physics.atm-clus↗

arXiv1999

Dissociation, fragmentation and fission of simple metal clusters

This pedagogical review presents the Shell Correction Method (SCM) and variants thereof, appropriate for describing shape deformations and electronic shell effects, energetics and decay pathways of metal-cluster fragmentation processes (e.g., monomer/dimer dissociation and fission). The experimental trends are compared to the theoretical SCM interpretations, and in addition theoretical results for fission from first-principles molecular-dynamics simulations are discussed. Some latest insights concerning the importance of electronic-entropy and finite-temperature effects are given special attention.

physics.atm-clus↗

arXiv1999

Comment on "Density functional theory study of some structural and energetic properties of small lithium clusters" [J. Chem. Phys. 105, 9933 (1996)]

The Ionization Potentials of small Li_N clusters are calculated with a Shell Correction Method. They are used to illustrate that, within the jellium approximation, deformed cluster shapes provide an adequate description of the observed systematic size dependence of the properties of simple metal clusters. Such deformation effects were overlooked in the analysis of Gardet et al.

physics.atm-clus↗

arXiv1999

Electronic entropy, shell structure, and size-evolutionary patterns of metal clusters

We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our finite-temperature-shell-correction-method calculations and experimental results is obtained for certain temperatures. This agreement includes a size-dependent smearing out of fine-structure features, accompanied by a measurable reduction of the heights of the steps marking major-shell and subshell closings, thus allowing for a quantitative analysis of cluster temperatures.

physics.atm-clus↗

arXiv1999

On mesoscopic forces and quantized conductance in model metallic nanowires

Energetics and conductance in jellium modelled nanowires are investigated using the local-density-functional-based shell correction method. In analogy with studies of other finite-size fermion systems, e.g., simple-metal clusters or He-3 clusters, we find that the energetics of the wire as a function of its radius (transverse reduced dimension) leads to formation of self-selecting magic wire configurations (MWC's, i.e., discrete sequence of wire radii with enhanced stability), originating from quantization of the electronic spectrum, namely formation of subbands which are the analogs of electronic shells in clusters. These variations in the energy result in oscillations in the force required to affect a transition from one MWC of the nanowire to another, and are correlated directly with step-wise variations of the quantized conductance of the nanowire in units of 2*e^2/h.

cond-mat.mes-hall↗