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

Electric-field tuning of the valley splitting in silicon corner dots

We perform an excited state spectroscopy analysis of a silicon corner dot in a nanowire field-effect transistor to assess the electric field tunability of the valley splitting. First, we demonstrate a back-gate-controlled transition between a single quantum dot and a double quantum dot in parallel that allows tuning the device in to corner dot formation. We find a linear dependence of the valley splitting on back-gate voltage, from $880~\mu \text{eV}$ to $610~\mu \text{eV}$ with a slope of $-45\pm 3~\mu \text{eV/V}$ (or equivalently a slope of $-48\pm 3~\mu \text{eV/(MV/m)}$ with respect to the effective field). The experimental results are backed up by tight-binding simulations that include the effect of surface roughness, remote charges in the gate stack and discrete dopants in the channel. Our results demonstrate a way to electrically tune the valley splitting in silicon-on-insulator-based quantum dots, a requirement to achieve all-electrical manipulation of silicon spin qubits.Comment: 5 pages, 3 figures. In this version: Discussion of model expanded; Fig. 3 updated; Refs. added (15, 22, 32, 34, 35, 36, 37

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

Accurate strain measurements in highly strained Ge microbridges

Ge under high strain is predicted to become a direct bandgap semiconductor. Very large deformations can be introduced using microbridge devices. However, at the microscale, strain values are commonly deduced from Raman spectroscopy using empirical linear models only established up to 1.2% for uniaxial stress. In this work, we calibrate the Raman-strain relation at higher strain using synchrotron based microdiffraction. The Ge microbridges show unprecedented high tensile strain up to 4.9 % corresponding to an unexpected 9.9 cm-1 Raman shift. We demonstrate experimentally and theoretically that the Raman strain relation is not linear and we provide a more accurate expression.Comment: 10 pages, 4 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

Electronic structures of free-standing nanowires made from indirect bandgap semiconductor gallium phosphide

We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)--a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and rectangular cross sections, and [111]-oriented GaP nanowires with hexagonal cross sections. Based on tight binding models, both the band structures and wave functions of the nanowires are calculated. For the [001]-oriented GaP nanowires, the bands show anti-crossing structures, while the bands of the [111]-oriented nanowires display crossing structures. Two minima are observed in the conduction bands, while the maximum of the valence bands is always at the $\Gamma$-point. Using double group theory, we analyze the symmetry properties of the lowest conduction band states and highest valence band states of GaP nanowires with different sizes and directions. The band state wave functions of the lowest conduction bands and the highest valence bands of the nanowires are evaluated by spatial probability distributions. For practical use, we fit the confinement energies of the electrons and holes in the nanowires to obtain an empirical formula.Comment: 19 pages, 10 figure

An accurate description of quantum size effects in InP nanocrystallites over a wide range of sizes

We obtain an effective parametrization of the bulk electronic structure of InP within the Tight Binding scheme. Using these parameters, we calculate the electronic structure of InP clusters with the size ranging upto 7.5 nm. The calculated variations in the electronic structure as a function of the cluster size is found to be in excellent agreement with experimental results over the entire range of sizes, establishing the effectiveness and transferability of the obtained parameter strengths.Comment: 9 pages, 3 figures, pdf file available at http://sscu.iisc.ernet.in/~sampan/publications.htm

Spatially-resolved decoherence of donor spins in silicon strained by a metallic electrode

Electron spins are amongst the most coherent solid-state systems known, however, to be used in devices for quantum sensing and information processing applications, they must be typically placed near interfaces. Understanding and mitigating the impacts of such interfaces on the coherence and spectral properties of electron spins is critical to realize such applications, but is also challenging: inferring such data from single-spin studies requires many measurements to obtain meaningful results, while ensemble measurements typically give averaged results that hide critical information. Here, we report a comprehensive study of the coherence of near-surface bismuth donor spins in 28-silicon at millikelvin temperatures. In particular, we use strain-induced frequency shifts caused by a metallic electrode to make spatial maps of spin coherence as a function of depth and position relative to the electrode. By measuring magnetic-field-insensitive clock transitions we separate magnetic noise caused by surface spins from charge noise. Our results include quantitative models of the strain-split spin resonance spectra and extraction of paramagnetic impurity concentrations at the silicon surface. The interplay of these decoherence mechanisms for such near-surface electron spins is critical for their application in quantum technologies, while the combination of the strain splitting and clock transition extends the coherence lifetimes by up to two orders of magnitude, reaching up to 300 ms at a mean depth of only 100nm. The technique we introduce here to spatially map coherence in near-surface ensembles is directly applicable to other spin systems of active interest, such as defects in diamond, silicon carbide, and rare earth ions in optical crystals.Comment: 16 pages, 11 figure