Search

In the framework of studies of the CMB polarization and its Galactic foregrounds, the angular power spectra of thermal dust polarization maps have revealed an intriguing E/B asymmetry and a positive TE correlation. In interpretation studies of these observations, magnetized ISM dust clouds have been treated as filamentary structures only; however, sheet-like shapes are also supported by observational and theoretical evidence. In this work, we study the influence of cloud shape and its connection to the local magnetic field on angular power spectra of thermal dust polarization maps. We simulate realistic filament-like and sheet-like interstellar clouds, and generate synthetic maps of their thermal dust polarized emission using the software $Asterion$. We compute their polarization power spectra in multipole range $\ell \in [100,500]$ and quantify the E/B power asymmetry through the $R_{EB}$ ratio, and the correlation coefficient $r^{TE}$ between T and E modes. We quantify the dependence of $R_{EB}$ and $r^{TE}$ values on the offset angle (between longest cloud axis and magnetic field) and inclination angle (between line-of-sight and magnetic field) for both cloud shapes embedded either in a regular or a turbulent magnetic field. We find that both cloud shapes cover the same regions of the ($R_{EB}$, $r^{TE}$) parameter space. The dependence on inclination and offset angles are similar for both shapes although sheet-like structures generally show larger scatter. In addition to the known dependence on the offset angle, we find a strong dependence of $R_{EB}$ and $r^{TE}$ on the inclination angle. The fact that filament-like and sheet-like structures may lead to polarization power spectra with similar ($R_{EB}$, $r^{TE}$) values complicates their interpretation. In future analyses, this degeneracy should be accounted for as well as the connection to the magnetic field geometry., Comment: 16 pages, 24 figures. Accepted for publication by A&A

The interactions between carbon nanotubes (CNTs) and metal adatoms as well as metal contacts are studied by means of ab initio electronic structure calculations. We show that the electronic properties of a semiconducting (8,4) CNT can be modified by small amounts of Pd adatoms. Such a decoration conserves the piezoelectric properties of the CNT. Besides the electronic influence, the stability of a single adatom, which is of big importance for future technology applications, is investigated as well. We find only small energy barriers for the diffusion of a Pd adatom on the CNT surface. Thus, single Pd adatoms will be mobile at room temperature. Finally we present results for the interaction between a metallic (6,0) CNT and metal surfaces. Binding energies and distances for Al, Cu, Pd, Ag, Pt, and Au are discussed and compared, showing remarkable agreement between the interaction of single metal atoms and metal surfaces with CNTs., Comment: 6 pages, 7 figures

We show that uniaxial color centers in silicon carbide with hexagonal lattice structure can be used to measure not only the strength but also the polar angle of the external magnetic field with respect to the defect axis with high precision. The method is based on the optical detection of multiple spin resonances in the silicon vacancy defect with quadruplet ground state. We achieve a perfect agreement between the experimental and calculated spin resonance spectra without any fitting parameters, providing angle resolution of a few degrees in the magnetic field range up to several millitesla. Our approach is suitable for ensembles as well as for single spin-3/2 color centers, allowing for vector magnetometry on the nanoscale at ambient conditions.

Bulk silicon carbide (SiC) is a very promising material system for bio-applications and quantum sensing. However, its optical activity lies beyond the near infrared spectral window for in-vivo imaging and fiber communications due to a large forbidden energy gap. Here, we report the fabrication of SiC nanocrystals and isolation of different nanocrystal fractions ranged from 600 nm down to 60 nm in size. The structural analysis reveals further fragmentation of the smallest nanocrystals into ca. 10-nm-size clusters of high crystalline quality, separated by amorphization areas. We use neutron irradiation to create silicon vacancies, demonstrating near infrared photoluminescence. Finally, we detect, for the first time, room-temperature spin resonances of these silicon vacancies hosted in SiC nanocrystals. This opens intriguing perspectives to use them not only as in-vivo luminescent markers, but also as magnetic field and temperature sensors, allowing for monitoring various physical, chemical and biological processes., Comment: 5 pages, 4 figures

Quantum emitters hosted in crystalline lattices are highly attractive candidates for quantum information processing, secure networks and nanosensing. For many of these applications it is necessary to have control over single emitters with long spin coherence times. Such single quantum systems have been realized using quantum dots, colour centres in diamond, dopants in nanostructures and molecules . More recently, ensemble emitters with spin dephasing times on the order of microseconds and room-temperature optically detectable magnetic resonance have been identified in silicon carbide (SiC), a compound being highly compatible to up-to-date semiconductor device technology. So far however, the engineering of such spin centres in SiC on single-emitter level has remained elusive. Here, we demonstrate the control of spin centre density in ultrapure SiC over 8 orders of magnitude, from below $10^{9}$ to above $10^{16} \,$cm$^{-3}$ using neutron irradiation. For a low irradiation dose, a fully photostable, room-temperature, near infrared (NIR) single photon emitter can clearly be isolated, demonstrating no bleaching even after $10^{14}$ excitation cycles. Based on their spectroscopic fingerprints, these centres are identified as silicon vacancies, which can potentially be used as qubits, spin sensors and maser amplifiers., Comment: 5 pages, 4 figures

Quantum systems can provide outstanding performance in various sensing applications, ranging from bioscience to nanotechnology. Atomic-scale defects in silicon carbide are very attractive in this respect because of the technological advantages of this material and favorable optical and radio frequency spectral ranges to control these defects. We identified several, separately addressable spin-3/2 centers in the same silicon carbide crystal, which are immune to nonaxial strain fluctuations. Some of them are characterized by nearly temperature independent axial crystal fields, making these centers very attractive for vector magnetometry. Contrarily, the zero-field splitting of another center exhibits a giant thermal shift of -1.1 MHz/K at room temperature, which can be used for thermometry applications. We also discuss a synchronized composite clock exploiting spin centers with different thermal response., Comment: 8 pages, 7 figures

We generate silicon vacancy related defects in high-quality epitaxial silicon carbide layers by means of electron irradiation. By controlling the irradiation fluence, the defect concentration is varied over several orders of magnitude. We establish the excitation profile for optical pumping of these defects and evaluate the optimum excitation wavelength of 770 nm. We also measure the photoluminescence dynamics at room temperature and find a monoexponential decay with a characteristic lifetime of 6.1 ns. The integrated photoluminescence intensity depends linear on the excitation power density up to 20 kW/cm$^2$, indicating a relatively small absorption cross section of these defects., Comment: 4 pages, 4 figures

Graphene on a dielectric substrate exhibits spatial doping inhomogeneities, forming electron-hole puddles. Understanding and controlling the latter is of crucial importance for unraveling many of graphene's fundamental properties at the Dirac point. Here we show the coexistence and correlation of charge puddles and topographic ripples in graphene decoupled from the metallic substrate it was grown on. The analysis of interferences of Dirac fermion-like electrons yields a linear dispersion relation, indicating that graphene on a metal can recover its intrinsic electronic properties., Comment: 4 figures

Generation of single photons has been demonstrated in several systems. However, none of them satisfies all the conditions, e.g. room temperature functionality, telecom wavelength operation, high efficiency, as required for practical applications. Here, we report the fabrication of light emitting diodes (LEDs) based on intrinsic defects in silicon carbide (SiC). To fabricate our devices we used a standard semiconductor manufacturing technology in combination with high-energy electron irradiation. The room temperature electroluminescence (EL) of our LEDs reveals two strong emission bands in visible and near infrared (NIR), associated with two different intrinsic defects. As these defects can potentially be generated at a low or even single defect level, our approach can be used to realize electrically driven single photon source for quantum telecommunication and information processing.

Several systems in the solid state have been suggested as promising candidates for spin-based quantum information processing. In spite of significant progress during the last decade, there is a search for new systems with higher potential [D. DiVincenzo, Nature Mat. 9, 468 (2010)]. We report that silicon vacancy defects in silicon carbide comprise the technological advantages of semiconductor quantum dots and the unique spin properties of the nitrogen-vacancy defects in diamond. Similar to atoms, the silicon vacancy qubits can be controlled under the double radio-optical resonance conditions, allowing for their selective addressing and manipulation. Furthermore, we reveal their long spin memory using pulsed magnetic resonance technique. All these results make silicon vacancy defects in silicon carbide very attractive for quantum applications.

Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of the atoms. By means of density functional theory we study a total number of 256 16-atom clusters divided into 22 classes for the wurtzite structure and 16 classes for the rocksalt structure for each of the alloy systems. The fraction with which each cluster contributes to the alloy is determined for a given temperature T and composition x within (i) the generalized quasi-chemical approximation, (ii) the model of a strict-regular solution, and (iii) the model of microscopic decomposition. From the cluster fractions we derive conclusions about the miscibility and the critical compositions at which the average crystal structure changes. Thermodynamic properties such as the mixing free energy and the mixing entropy are investigated for the three different statistics. We discuss the consequences of the two different local lattice structures for characteristic atomic distances, cohesive energies, and the alloys' elasticities. The differences in the properties of Mg_x Zn_{1-x} O and Cd_x Zn_{1-x} O are explained and discussed., Comment: 15 pages, 13 figures

Soft x-ray emission and absorption spectroscopy of the O K-edge are employed to investigate the electronic structure of wurtzite ZnO(0001). A quasiparticle band structure calculated within the GW approximation agrees well with the data, most notably with the energetic location of the Zn3d - O2p hybridized state and the anisotropy of the absorption spectra. Dispersion in the band structure is mapped using the coherent k-selective part of the resonant x-ray emission spectra. We show that a more extensive mapping of the bands is possible in the case of crystalline anisotropy such as that found in ZnO., Comment: 5 pages, 5 figures

Excitonic effects in optical spectra and electron-hole pair excitations are described by solutions of the Bethe-Salpeter equation (BSE) that accounts for the Coulomb interaction of excited electron-hole pairs. Although for the computation of excitonic optical spectra in an extended frequency range efficient methods are available, the determination and analysis of individual exciton states still requires the diagonalization of the electron-hole Hamiltonian $\hat{H}$. We present a numerically efficient approach for the calculation of exciton states with quadratically scaling complexity, which significantly diminishes the computational costs compared to the commonly used cubically scaling direct-diagonalization schemes. The accuracy and performance of this approach is demonstrated by solving the BSE numerically for the Wannier-Mott two-band model in {\bf k} space and the semiconductors MgO and InN. For the convergence with respect to the $\vk$-point sampling a general trend is identified, which can be used to extrapolate converged results for the binding energies of the lowest bound states., Comment: 13 pages, 12 figures, 1 table, submitted to PRB

We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study of the zinc-blende phase within the same approximations. In the InAs compound the In 4d electrons play a very important role: whether they are frozen in the core or not, leads either to a correct or a wrong band ordering (negative gap) within the Local Density Appproximation (LDA). We have calculated the GW band structure in both cases. In the first approach, we have estimated the correction to the pd repulsion calculated within the LDA and included this effect in the calculation of the GW corrections to the LDA spectrum. In the second case, we circumvent the negative gap problem by first using the screened exchange approximation and then calculating the GW corrections starting from the so obtained eigenvalues and eigenfunctions. This approach leads to a more realistic band-structure and was also used for GaAs. For both InAs and GaAs in the wurtzite phase we predict an increase of the quasiparticle gap with respect to the zinc-blende polytype., Comment: 9 pages, 6 figures, 3 tables

An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical properties of MgO, ZnO, and CdO in rocksalt, cesium chloride, zinc blende, and wurtzite structure. In the case of MgO we also examine the nickel arsenide structure and a graphitic phase. The stability of the ground-state phases rocksalt (MgO, CdO) and wurtzite (ZnO) against hydrostatic pressure and biaxial strain is studied. We also present the band structures of all polymorphs as well as the accompanying dielectric functions. We discuss the physical reasons for the anomalous chemical trend of the ground-state geometry and the fundamental gap with the size of the group-II cation in the oxide. The role of the shallow Zn3d and Cd4d electrons is critically examined., Comment: 13 pages, 9 figures

We present a comparative full-potential study of generalized Kohn-Sham schemes (gKS) with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare $G_0W_0$ quasiparticle band structures calculated upon LDA, sX, HSE03, PBE0, and HF functionals for exchange and correlation (XC) for Si, InN and ZnO. Furthermore, the HSE03 functional is studied and compared to the GGA for 15 non-metallic materials for its use as a starting point in the calculation of quasiparticle excitation energies. For this case, also the effects of selfconsistency in the $GW$ self-energy are analysed. It is shown that the use of a gKS scheme as a starting point for a perturbative QP correction can improve upon the deficiencies found for LDA or GGA staring points for compounds with shallow $d$ bands. For these solids, the order of the valence and conduction bands is often inverted using local or semi-local approximations for XC, which makes perturbative $G_0W_0$ calculations unreliable. The use of a gKS starting point allows for the calculation of fairly accurate band gaps even in these difficult cases, and generally single-shot $G_0W_0$ calculations following calculations using the HSE03 functional are very close to experiment.