Ground-state energy and Wigner crystallization in thick 2D-electron systems

The ground state energy of the 2-D Wigner crystal is determined as a function of the thickness of the electron layer and the crystal structure. The method of evaluating the exchange-correlation energy is tested using known results for the infinitely-thin 2D system. Two methods, one based on the local-density approximation(LDA), and another based on the constant-density approximation (CDA) are established by comparing with quantum Monte-Carlo (QMC) results. The LDA and CDA estimates for the Wigner transition of the perfect 2D fluid are at $r_s=38$ and 32 respectively, compared with $r_s=35\pm5$ from QMC. For thick-2D layers as found in Hetero-junction-insulated-gate field-effect transistors, the LDA and CDA predictions of the Wigner transition are at $r_s=20.5$ and 15.5 respectively. Impurity effects are not considered here.Comment: Last figure and Table are modified in the revised version. Conclusions regarding the Wigner transition in thick layers are modified in the revised version. Latex manuscript, four figure

Molecular effects in the ionization of N2_2, O2_2 and F2_2 by intense laser fields

In this paper we study the response in time of N$_2$, O$_2$ and F$_2$ to laser pulses having a wavelength of 390nm. We find single ionization suppression in O$_2$ and its absence in F$_2$, in accordance with experimental results at $\lambda = 800$nm. Within our framework of time-dependent density functional theory we are able to explain deviations from the predictions of Intense-Field Many-Body $S$-Matrix Theory (IMST). We confirm the connection of ionization suppression with destructive interference of outgoing electron waves from the ionized electron orbital. However, the prediction of ionization suppression, justified within the IMST approach through the symmetry of the highest occupied molecular orbital (HOMO), is not reliable since it turns out that, e.g. in the case of F$_2$, the electronic response to the laser pulse is rather complicated and does not lead to dominant depletion of the HOMO. Therefore, the symmetry of the HOMO is not sufficient to predict ionization suppression. However, at least for F$_2$, the symmetry of the dominantly ionized orbital is consistent with the non-suppression of ionization.Comment: 19 pages, 5 figure

Voltage Control of Exchange Coupling in Phosphorus Doped Silicon

Motivated by applications to quantum computer architectures we study the change in the exchange interaction between neighbouring phosphorus donor electrons in silicon due to the application of voltage biases to surface control electrodes. These voltage biases create electro-static fields within the crystal substrate, perturbing the states of the donor electrons and thus altering the strength of the exchange interaction between them. We find that control gates of this kind can be used to either enhance, or reduce the strength of the interaction, by an amount that depends both on the magnitude and orientation of the donor separation.Comment: 5 Pages, 5 Figure

Optically induced spin to charge transduction in donor spin read-out

The proposed read-out configuration D+D- for the Kane Si:P architecture[Nature 393, 133 (1998)] depends on spin-dependent electron tunneling between donors, induced adiabatically by surface gates. However, previous work has shown that since the doubly occupied donor state is so shallow the dwell-time of the read-out state is less than the required time for measurement using a single electron transistor (SET). We propose and analyse single-spin read-out using optically induced spin to charge transduction, and show that the top gate biases, required for qubit selection, are significantly less than those demanded by the Kane scheme, thereby increasing the D+D- lifetime. Implications for singlet-triplet discrimination for electron spin qubits are also discussed.Comment: 8 pages, 10 figures; added reference, corrected typ

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques

Probing the band structure of quadri-layer graphene with magneto-phonon resonance

We show how the magneto-phonon resonance, particularly pronounced in sp2 carbon allotropes, can be used as a tool to probe the band structure of multilayer graphene specimens. Even when electronic excitations cannot be directly observed, their coupling to the E2g phonon leads to pronounced oscillations of the phonon feature observed through Raman scattering experiments with multiple periods and amplitudes detemined by the electronic excitation spectrum. Such experiment and analysis have been performed up to 28T on an exfoliated 4-layer graphene specimen deposited on SiO2, and the observed oscillations correspond to the specific AB stacked 4-layer graphene electronic excitation spectrum.Comment: 11 pages, 5 Fi

Evidence of breakdown of the spin symmetry in diluted 2D electron gases

Recent claims of an experimental demonstration of spontaneous spin polarisation in dilute electron gases \cite{young99} revived long standing theoretical discussions \cite{ceper99,bloch}. In two dimensions, the stabilisation of a ferromagnetic fluid might be hindered by the occurrence of the metal-insulator transition at low densities \cite{abra79}. To circumvent localisation in the two-dimensional electron gas (2DEG) we investigated the low populated second electron subband, where the disorder potential is mainly screened by the high density of the first subband. This letter reports on the breakdown of the spin symmetry in a 2DEG, revealed by the abrupt enhancement of the exchange and correlation terms of the Coulomb interaction, as determined from the energies of the collective charge and spin excitations. Inelastic light scattering experiments and calculations within the time-dependent local spin-density approximation give strong evidence for the existence of a ferromagnetic ground state in the diluted regime.Comment: 4 pages, 4 figures, Revte