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Multipeak negative differential resistance (NDR) molecular devices are designed from first principles. The effect of NDR is associated with the non-linear Stark shifts and the electron localization within the conductive region and contacts. Deep I(V)-curve well is formed when the aromatic molecule, containing intramolecular hydrogen bond, is connected to each lead by the double-branch contacts. This effect occurs at the same voltage where a single-junction case exhibits only a flat step in the current characteristics. The multipeak oscillations arise from the mutual effect of the Stark shifts located at the electron-rich contacts and parts of the molecule - this opens the route for further tailoring the desired properties., Comment: 9 pages, 5 figures

[abridged] Here we present the analysis of multifrequency data gathered for the FRII radio galaxy PKS B1358-113, hosted in the brightest cluster galaxy of Abell 1836. The galaxy harbors one of the most massive black holes known to date and our analysis of the optical data reveals that this black hole is only weakly active. Based on new Chandra and XMM-Newton X-ray observations and archival radio data we derive the preferred range for the jet kinetic luminosity $\sim (0.5-3) \times 10^{45}$ erg s$^{-1}$. This is above the values implied by various scaling relations proposed for radio sources in galaxy clusters, being instead very close to the maximum jet power allowed for the given accretion rate. We constrain the radio source lifetime as $\sim 40-70$ Myrs, and the total amount of deposited jet energy $\sim (2-8) \times 10^{60}$\,ergs. The detailed analysis of the X-ray data provides indication for the presence of a bow-shock driven by the expanding radio lobes into the Abell 1836 cluster environment, with the corresponding Mach number $\sim 2-4$. This, together with the recently growing evidence that powerful FRII radio galaxies may not be uncommon in the centers of clusters at higher redshifts, supports the idea that jet-induced shock heating may indeed play an important role in shaping the properties of clusters, galaxy groups, and galaxies in formation. We speculate on a possible bias against detecting jet-driven shocks in poorer environments, resulting from an inefficient electron heating at the shock front, combined with a relatively long electron-ion equilibration timescale., Comment: Version accepted to ApJ

Graphene halfly doped with H or F possesses local magnetization at the undoped C sites. Thus the Seebeck coefficient is different for each spin channel and its sign also changes depending on the spin polarization. Deposition of doped graphene on the C-face 4H-SiC(0001) with two buffer layers substantially varies the electronic and thermoelectric properties. These properties are efficiently calculated from the semiclassical Boltzmann equations, using the maximally-localized Wannier-functions interpolation of the band structures obtained with the density-functional theory. Our results indicate large growth of the thermopower and the ZT efficiency at the band edges. We show in the model discussion that this phenomenon is more general and applies also to other systems than graphene. It gives prospect for developing new spintronic devices working in the band-edge regime., Comment: 11 pages, 11 figures

The Seebeck coefficient in multilayer graphene is investigated within the density-functional theory, using the semiclassical Boltzmann equations and interpolating the bands in a maximally-localized Wannier functions basis set. We compare various graphene stackings (AA, AB and ABC) both free-standing and deposited on a $4H$-SiC(0001) C-terminated substrate. We find that the presence of the SiC substrate can significantly affect the thermopower properties of graphene layers, depending on the stacking, providing a promising way to tailor efficient graphene-based devices., Comment: 7 pages, 4 figures

We investigate the microscopic processes leading to graphene growth by the chemical vapor deposition of propane in the argon atmosphere at the SiC surface. Experimentally, it is known that the presence of argon fastens the dehydrogenation processes at the surface, in high temperature of about 2000K. We perform ab-initio calculations, at zero temperature, to check whether chemical reactions can explain this phenomenon. Density functional theory and supporting quantum chemistry methods qualitatively describe formation of the graphene wafers. We find that the 4H-SiC(0001) surface exibits large catalytic effect in the adsorption process of hydrocarbon molecules, this is also supported by preliminary molecular dynamics results. Existence of the ArH+ molecule, and an observation from the Raman spectra that the negative charge transfers into the SiC surface, would suggest that presence of argon atoms leads to a deprotonization on the surface, which is necessary to obtain pure carbon add-layer. But the zero-temperature description shows that the cold environment is insufficient to promote the argon-assisted surface cleaning., Comment: 6 pages, 2 tables, 3 figures

We focused on elastic properties of B- and N-doped graphene in wide range of concentrations up to 20%. The Young's, bulk and shear moduli and Poisson's ratio have been calculated by means of the density functional theory for a representative set of supercells with disordered impurity patterns including aggregates. In contrast to earlier work, it is demonstrated that doping with nitrogen even strengthens the graphene layers, whereas incorporation of boron induces large structural and morphological changes seen in simulated STM images. Young's and shear moduli increase or decrease with the doping strength for nitrogen or boron, respectively, while bulk modulus and Poisson's ratio exhibit opposite trends. Elastic properties of samples for both types of impurities are strongly related to the electronic structures, especially for heavy doping (>12%). Local arrangements of dopants and an agregation or separation of impurities play crucial role in the determination of stiffness in the investigated systems. Interestingly, these findings are opossed for B- and N-contained samples.

The dilute magnetic semiconductor (Ga,Mn)As is ferromagnetic in accordance with the p-d Zener model. Hole density function (HDF) localization has been previously studied by means of the density functional theory (DFT) and non-standard DFT methods; however not for dopings near 1%. We have revised (Ga,Mn)As using the DFT with the pseudopotential self-interaction correction (pSIC) and maximally-localized Wannier functions (MLWFs), which show the sp3 character of a HDF. Nature of HDF is extended - for low dopings and the pSIC, 70% of the HDF is located within the inter-impurities region, and contribution of the 3d-Mn states is 3-5% for 1-3% of Mn with the pSIC, and 11% with the DFT. We found that for dopings below 1%, the spin-unpolarized s-type impurity states segregate from the conduction band to the energy gap - in contrast to earlier publications. This implies that donor co-doped dilute samples would be both insulating and nonmagnetic., Comment: 4 figures, 2 tables

We have studied three most recent precursor flares in the light curve of the blazar OJ 287 while invoking the presence of a precessing binary black hole in the system to explain the nature of these flares. Precursor flare timings from the historical light curves are compared with theoretical predictions from our model that incorporate effects of an accretion disk and post-Newtonian description for the binary black hole orbit. We find that the precursor flares coincide with the secondary black hole descending towards the accretion disk of the primary black hole from the observed side, with a mean z-component of approximately z_c = 4000 AU. We use this model of precursor flares to predict that precursor flare of similar nature should happen around 2020.96 before the next major outburst in 2022., Comment: to appear in the Astrophysical Journal

We study a large sample of narrow-line radio galaxies (NLRGs) with extended radio structures. Using 1.4 GHz radio luminosities, $L_{1.4}$, narrow optical emission line luminosities, $L_{\oiii}$ and $L_{H_{\alpha}}$, as well as black hole masses $M_{BH}$ derived from stellar velocity dispersions measured from the optical spectra obtained with the Sloan Digital Sky Survey, we find that: (i) NLRGs cover about 4 decades of the Eddington ratio, $\lambda \equiv L_{bol}/L_{Edd} \propto L_{line}/M_{BH}$; (ii) $L_{1.4}/M_{BH}$ strongly correlates with $\lambda$; (iii) radio-loudness, ${\cal R} \equiv L_{1.4}/L_{line}$, strongly anti-correlates with $\lambda$. A very broad range of the Eddington ratio indicates that the parent population of NLRGs includes both radio-loud quasars (RLQs) and broad-line radio galaxies (BLRGs). The correlations they obey and their high jet production efficiencies favor a jet production model which involves the so-called 'magnetically choked' accretion scenario. In this model, production of the jet is dominated by the Blandford-Znajek mechanism, and the magnetic fields in the vicinity of the central black hole are confined by the ram pressure of the accretion flow. Since large net magnetic flux accumulated in central regions of the accretion flow required by the model can take place only via geometrically thick accretion, we speculate that the massive, 'cold' accretion events associated with luminous emission-line AGN can be accompanied by an efficient jet production only if preceded by a hot, very sub-Eddington accretion phase., Comment: 24 pages, 6 figures, published in ApJ, moderate revisions to match the published version

The self-interaction corrected density-functional calculations are performed for Re impurities and their pairs in silicon. Rhenium ions form in the host crystal not very tight pairs, with impurities separated by one Si atom or by a distance close to two silicon bonds. Comparison of formation energies for various pairs of substitutionals, interstitials, and mixed-site impurities favours the last type. Electron transfer from the interstitial into the substitutional impurity makes the both Re sites nonmagnetic, but the p-type and the n-type co-doping revives magnetism again, the latter more efficiently., Comment: 7 pages, 4 figures, 6 tables

Interactions between rhenium impurities in silicon are investigated by means of the density functional theory (DFT) and the DFT+U scheme. All couplings between impurities are ferromagnetic except the Re-Re dimers which in the DFT method are nonmagnetic, due to formation of the chemical bond supported by substantial relaxation of the geometry. The critical temperature is calculated by means of classical Monte Carlo (MC) simulations with the Heisenberg hamiltonian. The uniform ferromagnetic phase is obtained with the DFT exchange interactions at room temperature for the impurities concentration of 7%. With the DFT+U exchange interactions, the ferromagnetic clusters form above room temperature in MC samples containing only 3% Re., Comment: 7 pages, 2 figures, 4 tables

We have analyzed the available spectra of WW And and for the first time obtained a reasonably well defined radial velocity curve of the primary star. Combined with the available radial velocity curve of the secondary component, these data led to the first determination of the spectroscopic mass ratio of the system at q-spec = 0.16 +/- 0.03. We also determined the radius of the accretion disc from analysis of the double-peaked H-alpha emission lines. Our new, high-precision, Johnson VRI and the previously available Stromgren vby light curves were modelled with stellar and accretion disc models. A consistent model for WW And - a semidetached system harbouring an accretion disc which is optically thick in its inner region, but optically thin in the outer parts - agrees well with both spectroscopic and photometric data., Comment: Accepted by New Astronomy

We announce the discovery of a unique combination of features in a radio source identified with the merger galaxy CGCG 292-057. The radio galaxy both exhibits a highly complex, X-like structure and shows signs of recurrent activity in the form of double-double morphology. The outer lobes of CGCG 292-057 are characterized by low radio power, P_{1400MHz} \simeq 2 * 10^{24} W\Hz^{-1}, placing this source below the FRII/FRI luminosity threshold, and are highly polarized (almost 20 per cent at 1400 MHz) as is typical of X-shaped radio sources. The host is a LINER-type galaxy with a relatively low black hole mass and double-peaked narrow emission lines. These features make this galaxy a primary target for studies of merger-triggered radio activity., Comment: 7 pages, 5 figures, submitted to MNRAS

We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with ultrasoft pseudopotentials and has been implemented in the plane-wave basis code {\sc quantum espresso}. We have performed tests of the internal consistency of the derived expressions for forces considering ZnO and CeO$_2$ crystals. Further, we have performed calculations of equilibrium geometry for LaTiO$_3$, YTiO$_3$, and LaMnO$_3$ perovskites and also for Re and Mn pairs in silicon. Comparison with standard DFT and DFT+U approaches shows that in the cases where spurious self-interaction matters, the pSIC approach predicts different geometry, very often closer to the experimental data., Comment: 11 pages, 2 figures

In this paper we consider the possibility that the structure of the largest radio galaxy J1420-0545 is formed by a restarted rather than a primary jet activity. This hypothesis is motivated by the unusual morphological properties of the source, suggesting almost ballistic propagation of powerful jets in a particularly low-density environment. New radio observations of J1420-0545 confirm its morphology consisting of only two narrow lobes; no trace of any outer low-density cavity due to the previous jet activity is therefore detected. Different model fits performed using the newly accessed radio data imply relatively young age of the source, its exceptionally high expansion velocity, large jet kinetic power, and confirm particularly low-density environment. We find that it is possible to choose a realistic set of the model parameters for which the hypothetical outer lobes of J1420-0545 are old enough so that their expected radio surface brightness is substantially below the rms noise level of the available radio maps. On the other hand, the extremely low density of the gas surrounding the J1420-0545 lobes is consistent with the mean density of the baryonic matter in the Universe. This suggests that the source may be instead located in a real void of the galaxy and matter distribution. In both cases the giant radio lobes of J1420-0545 are expected to modify substantially the surrounding matter by driving strong shocks and heating the gas located at the outskirts of the filamentary galactic distribution. Finally, we also find that the energetic requirements for the source are severe in terms of the total jet power and the total energy deposited by the outflows far away from the central engine., Comment: 42 pages, 9 figures, 6 tables; Accepted for publication in ApJ

Starting from the Cambridge Catalogues of radio sources, we have created a sample of 401 FRII radio sources that have counterparts in the main galaxy sample of the 7th Data release of the SDSS and analyse their radio and optical properties. We find that the luminosity in the Halpha line - which we argue gives a better measure of the total emission-line flux than the widely used O[III] luminosity - is strongly correlated with the radio luminosity P1.4GHz. We show that the absence of emission lines in about one third of our sample is likely due to a detection threshold and not to a lack of optical activity. We find that the properties of FRII galaxies are mainly driven by the Eddington parameter LHa/"MBH" or, equivalently, P1.4GHz/"MBH". Radio galaxies with hot spots are found among the ones with the highest values of P1.4GHz/"MBH". Compared to classical AGN hosts in the main galaxy sample of the SDSS, our FRII galaxies show a larger proportion of objects with very hard ionizing radiation field and large ionization parameter. A few objects are, on the contrary, ionized by a softer radiation field. We find that the black hole masses and stellar masses in FRII galaxies are very closely related. A comparison sample of line-less galaxies in the SDSS follows the same relation, although on average the masses are smaller. This suggests that the FRII radio phenomenon occurs in normal elliptical galaxies, preferentially in the most massive ones. Although most FRII galaxies are old, some contain traces of young stellar populations. Such young populations are not seen in normal line-less galaxies, suggesting that the activity in some FRII galaxies may be triggered by recent star formation. The "MBH"-Mgal relation in a comparison sample of radio-quiet AGNs from the SDSS is very different, suggesting that galaxies which are still forming stars are also still building their central black holes., Comment: Accepted for publication in MNRAS: 26 pages, 29 figures, 1 table

We present an extensive analysis of new light and radial-velocity (RV) curves, as well as high-quality broadening-function (BF) profiles of twelve binary systems for which a contact configuration with large temperature differencies between components has been reported in the literature. We find that six systems (V1010 Oph, WZ Cyg, VV Cet, DO Cas, FS Lup, V747 Cen) have near-contact configurations. For the remaining systems (CX Vir, FT Lup, BV Eri, FO Hya, CN And, BX And), our solutions of the new observations once again converge in a contact configuration with large temperature differencies between the components. However, the bright regions discovered in the BFs for V747 Cen, CX Vir, FT Lup, BV Eri, FO Hya, and CN And, and further attributed to hot spots, shed new light on the physical processes taking place between the components and imply the possibility that the contact configurations obtained from light- and RV-curve modelling are a spurious result., Comment: Submited to Acta Astronomica

We constrain the distribution of calcium across the surface of the white dwarf star G29-38 by combining time series spectroscopy from Gemini-North with global time series photometry from the Whole Earth Telescope. G29-38 is actively accreting metals from a known debris disk. Since the metals sink significantly faster than they mix across the surface, any inhomogeneity in the accretion process will appear as an inhomogeneity of the metals on the surface of the star. We measure the flux amplitudes and the calcium equivalent width amplitudes for two large pulsations excited on G29-38 in 2008. The ratio of these amplitudes best fits a model for polar accretion of calcium and rules out equatorial accretion., Comment: Accepted to the Astrophysical Journal. 16 pages, 10 figures.

hree limited samples of high-redshift radio sources of FRII-type are used to constrain the dynamical model for the jets' propagation through the two-media environment: the X-ray emitting halo with the power-law density profile surrounding the parent galaxy and the much hotter intergalactic medium (IGM) of a constant density. The model originally developed by Gopal-Krishna & Wiita (1987) is modified adopting modern values of its free parameters taken from recent X-ray measurements with the XMM-Newton and Chandra Observatories. We find that (i) giant-sized radio sources ($\sim$1 Mpc) exist at redshifts up to $z\sim 2$, (ii) all newly identified the largest radio sources with $1

(Abridged) OJ287 is a BL Lac object that has shown double-peaked bursts at regular intervals of ~12 yr during the last ~40 yr. We analyse optical photopolarimetric monitoring data from 2005-2009, during which the latest double-peaked outburst occurred. The aim of this study is twofold: firstly, we aim to analyse variability patterns and statistical properties of the optical polarization light-curve. We find a strong preferred position angle in optical polarization. The preferred position angle can be explained by separating the jet emission into two components: an optical polarization core and chaotic jet emission. The optical polarization core is stable on time scales of years and can be explained as emission from an underlying quiescent jet component. The chaotic jet emission sometimes exhibits a circular movement in the Stokes plane. We interpret these events as a shock front moving forwards and backwards in the jet, swiping through a helical magnetic field. Secondly, we use our data to assess different binary black hole models proposed to explain the regularly appearing double-peaked bursts in OJ287. We compose a list of requirements a model has to fulfil. The list includes not only characteristics of the light-curve but also other properties of OJ287, such as the black hole mass and restrictions on accretion flow properties. We rate all existing models using this list and conclude that none of the models is able to explain all observations. We discuss possible new explanations and propose a new approach to understanding OJ287. We suggest that both the double-peaked bursts and the evolution of the optical polarization position angle could be explained as a sign of resonant accretion of magnetic field lines, a 'magnetic breathing' of the disc., Comment: Accepted for publication in MNRAS (26 pages, 24 figures, 4 tables)