Wannier–Koopmans method calculations for transition metal oxide band gaps

The widely used density functional theory (DFT) has a major drawback of underestimating the band gaps of materials. Wannier–Koopmans method (WKM) was recently developed for band gap calculations with accuracy on a par with more complicated methods. WKM has been tested for main group covalent semiconductors, alkali halides, 2D materials, and organic crystals. Here we apply the WKM to another interesting type of material system: the transition metal (TM) oxides. TM oxides can be classified as either with d0 or d10 closed shell occupancy or partially occupied open shell configuration, and the latter is known to be strongly correlated Mott insulators. We found that, while WKM provides adequate band gaps for the d0 and d10 TM oxides, it fails to provide correct band gaps for the group with partially occupied d states. This issue is also found in other mean-field approaches like the GW calculations. We believe that the problem comes from a strong interaction between the occupied and unoccupied d-state Wannier functions in a partially occupied d-state system. We also found that, for pseudopotential calculations including deep core levels, it is necessary to remove the electron densities of these deep core levels in the Hartree and exchange–correlation energy functional when calculating the WKM correction parameters for the d-state Wannier functions

Characterising and modelling groundwater discharge in anagricultural wetland on the French Atlantic coast

Interaction between a wetland and its surrounding aquifer was studied in the Rochefort agricultural marsh (150 km²). Groundwater discharge in the marsh was measured with a network of nested piezometers. Hydrological modelling of the wetland showed that a water volume of 770,000 m³ yr^–1 is discharging into the marsh, but that this water flux essentially takes place along the lateral borders of the wetland. However, this natural discharge volume represents only 20% of the artificial freshwater injected each year into the wetland to maintain the water level close to the soil surface. Understanding and quantifying the groundwater component in wetland hydrology is crucial for wetland management and conservation.</b></p> <p style='line-height: 20px;'><b>Keywords: </b>wetland, hydrology, groundwater, modelling, mars

Spin Hall Effect and Spin Transfer in Disordered Rashba Model

Based on numerical study of the Rashba model, we show that the spin Hall conductance remains finite in the presence of disorder up to a characteristic length scale, beyond which it vanishes exponentially with the system size. We further perform a Laughlin's gauge experiment numerically and find that all energy levels cannot cross each other during an adiabatic insertion of the flux in accordance with the general level-repulsion rule. It results in zero spin transfer between two edges of the sample as each state always evolves back after the insertion of one flux quantum, in contrast to the quantum Hall effect. It implies that the topological spin Hall effect vanishes with the turn-on of disorder.Comment: 4 pages, 4 figures final versio

Quantum Spin Hall Effect and Topologically Invariant Chern Numbers

We present a topological description of quantum spin Hall effect (QSHE) in a two-dimensional electron system on honeycomb lattice with both intrinsic and Rashba spin-orbit couplings. We show that the topology of the band insulator can be characterized by a $2\times 2$ traceless matrix of first Chern integers. The nontrivial QSHE phase is identified by the nonzero diagonal matrix elements of the Chern number matrix (CNM). A spin Chern number is derived from the CNM, which is conserved in the presence of finite disorder scattering and spin nonconserving Rashba coupling. By using the Laughlin's gedanken experiment, we numerically calculate the spin polarization and spin transfer rate of the conducting edge states, and determine a phase diagram for the QSHE.Comment: 4 pages and 4 figure

Spectral Analyses of the Nearest Persistent Ultraluminous X-Ray Source M33 X-8

We provide a detailed analysis of 12 XMM observations of the nearest persistent extragalactic ultraluminous X-ray source (ULX), M33 X-8. No significant spectral evolution is detected between the observations, therefore we combine the individual observations to increase the signal-to-noise ratio for spectral fitting. The combined spectra are best fitted by the self-consistent p-free disk plus power-law component model with p = 0.571_{-0.030}^{+0.032}, kT_{in} = 1.38_{-0.08}^{+0.09} keV, and the flux ratio of the p-free disk component to the power-law component being 0.63:0.37 in the 0.3 -- 10 keV band. The fitting indicates that the black hole in M33 X-8 is of \sim 10 M_{\odot} and accretes at a super-Eddington rate (\sim 1.5 L_{Edd}), and the phase of the accretion disk is close to a slim disk (p = 0.5). We report, for the first time, that an extra power-law component is required in addition to the p-free disk model for ULXs. In super-Eddington cases, the power-law component may possibly result from the optically thin inner region f the disk or a comptonized corona similar to that of a standard thin disk.Comment: 11 pages, 1 table, 2 figures, accepted by PAS

Multi-wavelength variability properties of Fermi blazar S5 0716+714

S5 0716+714 is a typical BL Lacertae object. In this paper we present the analysis and results of long term simultaneous observations in the radio, near-infrared, optical, X-ray and $\gamma$-ray bands, together with our own photometric observations for this source. The light curves show that the variability amplitudes in $\gamma$-ray and optical bands are larger than those in the hard X-ray and radio bands and that the spectral energy distribution (SED) peaks move to shorter wavelengths when the source becomes brighter, which are similar to other blazars, i.e., more variable at wavelengths shorter than the SED peak frequencies. Analysis shows that the characteristic variability timescales in the 14.5 GHz, the optical, the X-ray, and the $\gamma$-ray bands are comparable to each other. The variations of the hard X-ray and 14.5 GHz emissions are correlated with zero-lag, so are the V band and $\gamma$-ray variations, which are consistent with the leptonic models. Coincidences of $\gamma$-ray and optical flares with a dramatic change of the optical polarization are detected. Hadronic models do not have the same nature explanation for these observations as the leptonic models. A strong optical flare correlating a $\gamma$-ray flare whose peak flux is lower than the average flux is detected. Leptonic model can explain this variability phenomenon through simultaneous SED modeling. Different leptonic models are distinguished by average SED modeling. The synchrotron plus synchrotron self-Compton (SSC) model is ruled out due to the extreme input parameters. Scattering of external seed photons, such as the hot dust or broad line region emission, and the SSC process are probably both needed to explain the $\gamma$-ray emission of S5 0716+714.Comment: 43 pages, 13 figures, 3 tables, to be appeared in Ap

Phase diagram of the frustrated, spatially anisotropic S=1 antiferromagnet on a square lattice

We study the S=1 square lattice Heisenberg antiferromagnet with spatially anisotropic nearest neighbor couplings $J_{1x}$, $J_{1y}$ frustrated by a next-nearest neighbor coupling $J_{2}$ numerically using the density-matrix renormalization group (DMRG) method and analytically employing the Schwinger-Boson mean-field theory (SBMFT). Up to relatively strong values of the anisotropy, within both methods we find quantum fluctuations to stabilize the N\'{e}el ordered state above the classically stable region. Whereas SBMFT suggests a fluctuation-induced first order transition between the N\'{e}el state and a stripe antiferromagnet for $1/3\leq J_{1x}/J_{1y}\leq 1$ and an intermediate paramagnetic region opening only for very strong anisotropy, the DMRG results clearly demonstrate that the two magnetically ordered phases are separated by a quantum disordered region for all values of the anisotropy with the remarkable implication that the quantum paramagnetic phase of the spatially isotropic $J_{1}$-$J_{2}$ model is continuously connected to the limit of decoupled Haldane spin chains. Our findings indicate that for S=1 quantum fluctuations in strongly frustrated antiferromagnets are crucial and not correctly treated on the semiclassical level.Comment: 10 pages, 10 figure

Spin-charge separation in the single hole doped Mott antiferromagnet

The motion of a single hole in a Mott antiferromagnet is investigated based on the t-J model. An exact expression of the energy spectrum is obtained, in which the irreparable phase string effect [Phys. Rev. Lett. 77, 5102 (1996)] is explicitly present. By identifying the phase string effect with spin backflow, we point out that spin-charge separation must exist in such a system: the doped hole has to decay into a neutral spinon and a spinless holon, together with the phase string. We show that while the spinon remains coherent, the holon motion is deterred by the phase string, resulting in its localization in space. We calculate the electron spectral function which explains the line shape of the spectral function as well as the ``quasiparticle'' spectrum observed in angle-resolved photoemission experiments. Other analytic and numerical approaches are discussed based on the present framework.Comment: 16 pages, 9 figures; references updated; to appear in Phys. Rev.