Benchmarking GW against exact diagonalization for semi-empirical models

We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW level and exact diagonalization. For the total energies GW captures around 65% of the groundstate correlation energy. The lowest lying excitations are overscreened by GW leading to an underestimation of electron affinities and ionization potentials by approximately 0.15 eV corresponding to 2.5%. One-shot G_0W_0 calculations starting from Hartree-Fock reduce the screening and improve the low-lying excitation energies. The effect of the GW self-energy on the molecular excitation energies is shown to be similar to the inclusion of final state relaxations in Hartree-Fock theory. We discuss the break down of the GW approximation in systems with short range interactions (Hubbard models) where correlation effects dominate over screening/relaxation effects. Finally we illustrate the important role of the derivative discontinuity of the true exchange-correlation functional by computing the exact Kohn-Sham levels of benzene.Comment: 9 pages, 5 figures, accepted for publication in Phys. Rev.

Partly Occupied Wannier Functions

We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and localization properties achieved through a bonding-antibonding closing procedure. We demonstrate the equivalence between bonding-antibonding closure and the minimization of the average spread of the WFs in the case of a benzene molecule and a linear chain of Pt atoms. The general applicability of the method is demonstrated through the calculation of WFs for a metallic system with an impurity: a Pt wire with a hydrogen molecular bridge.Comment: 5 pages, 4 figure

Inelastic Scattering in Metal-H2-Metal Junctions

We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at threshold voltages corresponding to the excitation energy of longitudinal vibrations of the H2 molecule. In the case of Pt electrodes, the transverse vibrations can mediate transport through otherwise non-transmitting Pt $d$-channels leading to an increase in the differential conductance even though the hydrogen junction is characterized predominately by a single almost fully open transport channel. In the case of Au, the transverse modes do not affect the dI/dV because the Au d-states are too far below the Fermi level. A simple explanation of the first-principles results is given using scattering theory. Finally, we compare and discuss our results in relation to experimental data.Comment: Accepted in Phys. Rev.

Orbital Dimer Model for Spin-Glass State in Y2_2Mo2_2O7_7

The formation of a spin glass usually requires both structural disorder and frustrated magnetic interactions. Consequently, the origin of spin-glass behaviour in Y$_2$Mo$_2$O$_7$ $-$ in which magnetic Mo$^{4+}$ ions occupy a frustrated pyrochlore lattice with minimal compositional disorder $-$ has been a longstanding question. Here, we use neutron and X-ray pair-distribution function (PDF) analysis to develop a disorder model that resolves apparent incompatibilities between previously-reported PDF, EXAFS and NMR studies and provides a new and physical mechanism for spin-glass formation. We show that Mo$^{4+}$ ions displace according to a local "2-in/2-out" rule on each Mo$_4$ tetrahedron, driven by orbital dimerisation of Jahn-Teller active Mo$^{4+}$ ions. Long-range orbital order is prevented by the macroscopic degeneracy of dimer coverings permitted by the pyrochlore lattice. Cooperative O$^{2-}$ displacements yield a distribution of Mo$-$O$-$Mo angles, which in turn introduces disorder into magnetic interactions. Our study demonstrates experimentally how frustration of atomic displacements can assume the role of compositional disorder in driving a spin-glass transition.Comment: 6 pages, 3 figure

Sounding stellar cycles with Kepler - II. Ground-based observations

We have monitored 20 Sun-like stars in the Kepler field-of-view for excess flux with the FIES spectrograph on the Nordic Optical Telescope since the launch of Kepler spacecraft in 2009. These 20 stars were selected based on their asteroseismic properties to sample the parameter space (effective temperature, surface gravity, activity level etc.) around the Sun. Though the ultimate goal is to improve stellar dynamo models, we focus the present paper on the combination of space-based and ground-based observations can be used to test the age-rotation-activity relations. In this paper we describe the considerations behind the selection of these 20 Sun-like stars and present an initial asteroseismic analysis, which includes stellar age estimates. We also describe the observations from the Nordic Optical Telescope and present mean values of measured excess fluxes. These measurements are combined with estimates of the rotation periods obtained from a simple analysis of the modulation in photometric observations from Kepler caused by starspots, and asteroseismic determinations of stellar ages, to test relations between between age, rotation and activity.Comment: Accepted for publication in MNRA

Seismic constraints on the radial dependence of the internal rotation profiles of six Kepler subgiants and young red giants

Context : We still do not know which mechanisms are responsible for the transport of angular momentum inside stars. The recent detection of mixed modes that contain the signature of rotation in the spectra of Kepler subgiants and red giants gives us the opportunity to make progress on this issue. Aims: Our aim is to probe the radial dependance of the rotation profiles for a sample of Kepler targets. For this purpose, subgiants and early red giants are particularly interesting targets because their rotational splittings are more sensitive to the rotation outside the deeper core than is the case for their more evolved counterparts. Methods: We first extract the rotational splittings and frequencies of the modes for six young Kepler red giants. We then perform a seismic modeling of these stars using the evolutionary codes CESAM2k and ASTEC. By using the observed splittings and the rotational kernels of the optimal models, we perform inversions of the internal rotation profiles of the six stars. Results: We obtain estimates of the mean rotation rate in the core and in the convective envelope of these stars. We show that the rotation contrast between the core and the envelope increases during the subgiant branch. Our results also suggest that the core of subgiants spins up with time, contrary to the RGB stars whose core has been shown to spin down. For two of the stars, we show that a discontinuous rotation profile with a deep discontinuity reproduces the observed splittings significantly better than a smooth rotation profile. Interestingly, the depths that are found most probable for the discontinuities roughly coincide with the location of the H-burning shell, which separates the layers that contract from those that expand. These results will bring observational constraints to the scenarios of angular momentum transport in stars.Comment: Accepted in A&A, 27 pages, 18 figure

Characterizing two solar-type Kepler subgiants with asteroseismology: KIC10920273 and KIC11395018

Determining fundamental properties of stars through stellar modeling has improved substantially due to recent advances in asteroseismology. Thanks to the unprecedented data quality obtained by space missions, particularly CoRoT and Kepler, invaluable information is extracted from the high-precision stellar oscillation frequencies, which provide very strong constraints on possible stellar models for a given set of classical observations. In this work, we have characterized two relatively faint stars, KIC10920273 and KIC11395018, using oscillation data from Kepler photometry and atmospheric constraints from ground-based spectroscopy. Both stars have very similar atmospheric properties; however, using the individual frequencies extracted from the Kepler data, we have determined quite distinct global properties, with increased precision compared to that of earlier results. We found that both stars have left the main sequence and characterized them as follows: KIC10920273 is a one-solar-mass star (M=1.00 +/- 0.04 M_sun), but much older than our Sun (t=7.12 +/- 0.47 Gyr), while KIC11395018 is significantly more massive than the Sun (M=1.27 +/- 0.04 M_sun) with an age close to that of the Sun (t=4.57 +/- 0.23 Gyr). We confirm that the high lithium abundance reported for these stars should not be considered to represent young ages, as we precisely determined them to be evolved subgiants. We discuss the use of surface lithium abundance, rotation and activity relations as potential age diagnostics.Comment: 12 pages, 3 figures, 5 tables. Accepted by Ap

Quasiparticle bandgap engineering of graphene and graphone on hexagonal boron nitride substrate

Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides potential system to overcome these challenges. Recent theoretical and experimental studies have provided conflicting results: while theoretical studies suggested a possibility of a finite bandgap of graphene on hBN, recent experimental studies find no bandgap. Using the first-principles density functional method and the many-body perturbation theory, we have studied graphene on hBN substrate. A Bernal stacked graphene on hBN has a bandgap on the order of 0.1 eV, which disappears when graphene is misaligned with respect to hBN. The latter is the likely scenario in realistic devices. In contrast, if graphene supported on hBN is hydrogenated, the resulting system (graphone) exhibits bandgaps larger than 2.5 eV. While the bandgap opening in graphene/hBN is due to symmetry breaking and is vulnerable to slight perturbation such as misalignment, the graphone bandgap is due to chemical functionalization and is robust in the presence of misalignment. The bandgap of graphone reduces by about 1 eV when it is supported on hBN due to the polarization effects at the graphone/hBN interface. The band offsets at graphone/hBN interface indicate that hBN can be used not only as a substrate but also as a dielectric in the field effect devices employing graphone as a channel material. Our study could open up new way of bandgap engineering in graphene based nanostructures.Comment: 8 pages, 4 figures; Nano Letters, Publication Date (Web): Oct. 25 2011, http://pubs.acs.org/doi/abs/10.1021/nl202725

First-principles study of the phonon-limited mobility in n-type single-layer MoS2

In the present work we calculate the phonon-limited mobility in intrinsic n-type single-layer MoS2 as a function of carrier density and temperature for T > 100 K. Using a first-principles approach for the calculation of the electron-phonon interaction, the deformation potentials and Fr\"ohlich interaction in the isolated MoS2 layer are determined. We find that the calculated room-temperature mobility of ~410 cm^2 V^-1 s^-1 is dominated by optical phonon scattering via deformation potential couplings and the Fr\"ohlich interaction with the deformation potentials to the intravalley homopolar and intervalley longitudinal optical phonons given by 4.1 x 10^8 eV/cm and 2.6 x 10^8 eV/cm, respectively. The mobility is weakly dependent on the carrier density and follows a \mu ~ T^-1 temperature dependence with \gamma = 1.69 at room temperature. It is shown that a quenching of the characteristic homopolar mode which is likely to occur in top-gated samples, boosts the mobility with 70 cm^2 V^-1 s^-1 and can be observed as a decrease in the exponent to \gamma = 1.52. Our findings indicate that the intrinsic phonon-limited mobility is approached in samples where a high-kappa dielectric that effectively screens charge impurities is used as gate oxide.Comment: Submitted to Phys. Rev.