Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires

We discuss the binding energy E_b of impurities in semiconductors within density functional theory (DFT) and the GW approximation, focusing on donors in nanowires as an example. We show that DFT succeeds in the calculation of E_b from the Kohn-Sham (KS) hamiltonian of the ionized impurity, but fails in the calculation of E_b from the KS hamiltonian of the neutral impurity, as it misses most of the interaction of the bound electron with the surface polarization charges of the donor. We trace this deficiency back to the lack of screened exchange in the present functionals

Describing static correlation in bond dissociation by Kohn-Sham density functional theory

We show that density functional theory within the RPA (random phase approximation for the exchange-correlation energy) provides a correct description of bond dissociation in H$_2$ in a spin-restricted Kohn-Sham formalism, i.e. without artificial symmetry breaking. We present accurate adiabatic connection curves both at equilibrium and beyond the Coulson-Fisher point. The strong curvature at large bond length implies important static (left-right) correlation, justifying modern hybrid functional constructions but also demonstrating their limitations. Although exact at infinite and accurate around the equilibrium bond length, the RPA dissociation curve displays unphysical repulsion at larger but finite bond lengths. Going beyond the RPA by including the exact exchange kernel (RPA+X), we find a similar repulsion. We argue that this deficiency is due to the absence of double excitations in adiabatic linear response theory. Further analyzing the H$_2$ dissociation limit we show that the RPA+X is not size-consistent, in contrast to the RPA.Comment: 15 pages, 5 figure

Topological states in multi-orbital HgTe honeycomb lattices

Research on graphene has revealed remarkable phenomena arising in the honeycomb lattice. However, the quantum spin Hall effect predicted at the K point could not be observed in graphene and other honeycomb structures of light elements due to an insufficiently strong spin-orbit coupling. Here we show theoretically that 2D honeycomb lattices of HgTe can combine the effects of the honeycomb geometry and strong spin-orbit coupling. The conduction bands, experimentally accessible via doping, can be described by a tight-binding lattice model as in graphene, but including multi-orbital degrees of freedom and spin-orbit coupling. This results in very large topological gaps (up to 35 meV) and a flattened band detached from the others. Owing to this flat band and the sizable Coulomb interaction, honeycomb structures of HgTe constitute a promising platform for the observation of a fractional Chern insulator or a fractional quantum spin Hall phase.Comment: includes supplementary materia

Boron and nitrogen codoping effect on transport properties of carbon nanotubes

International audienceThis paper reports a theoretical study of the effect of boron and nitrogen codoping on the transport properties of carbon nanotubes (CNTs) at the mesoscopic scale. A new tight-binding parametrization has been set up, based on density functional theory calculations, that enables a reliable description of the electronic structure of realistic BN-doped CNTs. With this model, we have carried out a deep analysis of the electronic mean free path (MFP) exhibited by these nanostructures. The MFP is highly sensitive to the geometry of the scattering centers. We report that the relative distance between B and N atoms in the network influences drastically the electronic conduction. Moreover, we point out that the scattering induced by small hexagonal BN domains in the carbon network is less important than the BN-pair case

The correlation potential in density functional theory at the GW-level: spherical atoms

As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of approximation which corresponds to the dynamically- screened-exchange or GW approximation. In this process we have designed a new numerical method based on cubic splines which appears to be superior to other techniques previously applied to the "inverse engineering problem" of DFT, i.e., the problem of finding an XC potential from a known particle density. The potentials we obtain do not suffer from unphysical ripple and have, to within a reasonable accuracy, the correct asymptotic tails outside localized systems. The XC potential is an important ingredient in finding the particle-conserving excitation energies in atoms and molecules and our potentials perform better in this regard as compared to the LDA potential, potentials from GGA:s, and a DFT potential based on MP2 theory.Comment: 13 pages, 9 figure

Linear density response function within the time-dependent exact-exchange approximation

We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the linear density response function and obtained static polarizabilites, van der Waals coefficients and correlation energies for all spherical spin compensated atoms up to Argon. Some discrete excitation energies have also been calculated for Be and Ne. As might be expected, the results of the TDEXX approximation are close to those of TD Hartree-Fock theory. In addition, correlation energies obtained by integrating over the strength of the Coulomb interaction turn out to be highly accurate.Comment: 10 pages, 5 figure

Tunable hole spin-photon interaction based on g-matrix modulation

We consider a spin circuit-QED device where a superconducting microwave resonator is capacitively coupled to a single hole confined in a semiconductor quantum dot. Thanks to the strong spin-orbit coupling intrinsic to valence-band states, the gyromagnetic g-matrix of the hole can be modulated electrically. This modulation couples the photons in the resonator to the hole spin. We show that the applied gate voltages and the magnetic-field orientation enable a versatile control of the spin-photon interaction, whose character can be switched from fully transverse to fully longitudinal. The longitudinal coupling is actually maximal when the transverse one vanishes and vice-versa. This "reciprocal sweetness" results from geometrical properties of the g-matrix and protects the spin against dephasing or relaxation. We estimate coupling rates reaching ~ 10 MHz in realistic settings and discuss potential circuit-QED applications harnessing either the transverse or the longitudinal spin-photon interaction. Furthermore, we demonstrate that the g-matrix curvature can be used to achieve parametric longitudinal coupling with enhanced coherence

Hole weak anti-localization in a strained-Ge surface quantum well

We report a magneto-transport study of a two-dimensional hole gas confined to a strained Ge quantum well grown on a relaxed Si0.2Ge0.8 virtual substrate. The conductivity of the hole gas measured as a function of a perpendicular magnetic field exhibits a zero-field peak resulting from weak anti-localization. The peak develops and becomes stronger upon increasing the hole density by means of a top gate electrode. This behavior is consistent with a Rashba-type spin-orbit coupling whose strength is proportional to the perpendicular electric field and hence to the carrier density. In the low-density, the single-subband regime, by fitting the weak anti-localization peak to an analytic model, we extract the characteristic transport time scales and a spin splitting energy ΔSO∼ΔSO∼ 1 meV. Tight-binding calculations show that ΔSO is dominated by a cubic term in the in-plane wave vector. Finally, we observe a weak anti-localization peak also for magnetic fields parallel to the quantum well and associate this finding to an effect of intersubband scattering induced by interface defects

Photoluminescence and photoluminescence excitation studies of lateral size effects in Zn_{1-x}Mn_xSe/ZnSe quantum disc samples of different radii

Quantum disc structures (with diameters of 200 nm and 100 nm) were prepared from a Zn_{0.72}Mn_{0.28}Se/ZnSe single quantum well structure by electron beam lithography followed by an etching procedure which combined dry and wet etching techniques. The quantum disc structures and the parent structure were studied by photoluminescence and photoluminescence excitation spectroscopy. For the light-hole excitons in the quantum well region, shifts of the energy positions are observed following fabrication of the discs, confirming that strain relaxation occurs in the pillars. The light-hole exciton lines also sharpen following disc fabrication: this is due to an interplay between strain effects (related to dislocations) and the lateral size of the discs. A further consequence of the small lateral sizes of the discs is that the intensity of the donor-bound exciton emission from the disc is found to decrease with the disc radius. These size-related effects occur before the disc radius is reduced to dimensions necessary for lateral quantum confinement to occur but will remain important when the discs are made small enough to be considered as quantum dots.Comment: LaTeX2e, 13 pages, 6 figures (epsfig