arXiv subjects

T. O. Wehling

Publications and source records attributed to T. O. Wehling.

53 records · Page 3Linked to original sources

arXiv2011

Strength of effective Coulomb interactions in graphene and graphite

To obtain an effective many-body model of graphene and related materials from first principles we calculate the partially screened frequency dependent Coulomb interaction. In graphene, the effective on-site (Hubbard) interaction is U_00 = 9.3 eV in close vicinity to the critical value separating conducting graphene from an insulating phase emphasizing the importance of non-local Coulomb terms. The nearest-neighbor Coulomb interaction strength is computed to U_01 = 5.5 eV. In the long wavelength limit, we find the effective background dielectric constant of graphite to be ε= 2.5 in very good agreement with experiment.

cond-mat.mes-hall↗

arXiv2011

Two-Site Kondo Effect in Atomic Chains

Linear CoCu_nCo clusters on Cu(111) are fabricated by means of atomic manipulation. They represent a two-site Kondo system with tunable interaction. Scanning tunneling spectroscopy reveals oscillations of the Kondo temperature T_K with the number n of Cu atoms for n>=3. Density functional calculations show that the Ruderman-Kittel-Kasuya-Yosida interaction mediated by the Cu chains causes the oscillations. Calculations find ferromagnetic and antiferromagnetic interaction for n=1 and 2, respectively. Both interactions lead to a decrease of T_K as experimentally observed.

cond-mat.mtrl-sci↗

arXiv2011

Spectral functions of isolated Ce adatoms on paramagnetic surfaces

We report photoemission experiments revealing the full valence electron spectral function of Ce adatoms on Ag(111), W(110) and Rh(111) surfaces. A transfer of Ce 4f spectral weight from the ionization peak towards the Fermi level is demonstrated upon changing the substrate from Ag(111) to Rh(111). In the intermediate case of Ce on W(110) the ionization peak is found to be split. This evolution of the spectra is explained by means of first-principles theory which clearly demonstrates that a reliable understanding of magnetic adatoms on metal surfaces requires simultaneous low and high energy spectroscopic information.

cond-mat.str-el↗

arXiv2010

General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO$_3$ and the Mott Transition in Ca$_{2-x}$Sr$_{x}$RuO$_4$

The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to both high and low energy physics and is capable of the description of the specific physics of strongly correlated materials, like the Mott metal-insulator transition. A very important step in the procedure is the interface between the band structure method and the dynamical mean-field theory and its impurity solver. We present a general interface between a projector augmented wave based density functional code and many-body methods based on Wannier functions obtained from a projection on local orbitals. The implementation is very flexible and allows for various applications. Quantities like the momentum resolved spectral function are accessible. We present applications to SrVO$_3$ and the metal-insulator transition in Ca$_{2-x}$Sr$_{x}$RuO$_4$.

cond-mat.str-el↗

arXiv2010

Resonant scattering by realistic impurities in graphene

We develop a first-principles theory of resonant impurities in graphene and show that a broad range of typical realistic impurities leads to the characteristic sublinear dependence of the conductivity on the carrier concentration. By means of density functional calculations various organic groups as well as ad-atoms like H absorbed to graphene are shown to create midgap states within +-0.03eV around the neutrality point. A low energy tight-binding description is mapped out. Boltzmann transport theory as well as a numerically exact Kubo formula approach yield the conductivity of graphene contaminated with these realistic impurities in accordance with recent experiments.

cond-mat.mes-hall↗

arXiv2010

Nature of the Mott transition in Ca2RuO4

We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure from long to short c-axis layered perovskite (L-Pbca to S-Pbca); it occurs together with orbital order, which follows, rather than produces, the structural transition. (ii) In the metallic L-Pbca phase the orbital polarization is ~0. (iii) In the insulating S-Pbca phase the lower energy orbital, ~xy, is full. (iv) The spin-flip and pair-hopping Coulomb terms reduce the effective masses in the metallic phase. Our results indicate that a similar scenario applies to Ca_{2-x}Sr_xRuO_4 (x<0.2). In the metallic x< 0.5 structures electrons are progressively transferred to the xz/yz bands with increasing x, however we find no orbital-selective Mott transition down to ~300 K.

cond-mat.str-el↗

arXiv2010

Double Counting in LDA+DMFT - The Example of NiO

An intrinsic issue of the LDA+DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge transfer system NiO in the LDA+DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitly treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic. We propose a reasonable scheme for the determination of double-counting corrections for insulating systems.

cond-mat.str-el↗

arXiv2010

Orbitally controlled Kondo effect of Co ad-atoms on graphene

Based on ab-initio calculations we identify possible scenarios for the Kondo effect due to Co ad-atoms on graphene. General symmetry arguments show that for magnetic atoms in high-symmetry positions, the Kondo effect in graphene is controlled not only by the spin but also by the orbital degree of freedom. For a Co atom absorbed on top of a carbon atom, the Kondo effect is quenched by spin-orbit coupling below an energy scale of $\sim 15$\,K. For Co with spin $S=1/2$ located in the center of a hexagon, an SU(4) Kondo model describes the entanglement of orbital moment and spin at higher energies, while below \sim 60$\,meV spin-orbit coupling leads to a more conventional SU(2) Kondo effect. The interplay of the orbital Co physics and the peculiar band-structure of graphene is directly accessible in Fourier transform tunneling spectroscopy or in the gate-voltage dependence of the Kondo temperature displaying a very strong, characteristic particle-hole asymmetry.

cond-mat.str-el↗

arXiv2009

Theory of Fano Resonances in Graphene: The Kondo effect probed by STM

We consider the theory of Kondo effect and Fano factor energy dependence for magnetic impurity (Co) on graphene. We have performed a first principles calculation and find that the two dimensional $E_1$ representation made of $d_{xz},d_{yz}$ orbitals is likely to be responsible for the hybridization and ultimately Kondo screening for cobalt on graphene. There are few high symmetry sites where magnetic impurity atom can be adsorbed. For the case of Co atom in the middle of hexagon of carbon lattice we find anomalously large Fano $q$-factor, $q\approx 80$ and strongly suppressed coupling to conduction band. This anomaly is a striking example of quantum mechanical interference related to the Berry phase inherent to graphene band structure.

cond-mat.mes-hall↗

arXiv2009

Relevance of complete Coulomb interaction matrix for the Kondo problem: Co impurity on Cu(111)

The electronic structure of a prototype Kondo system, a cobalt impurity in a copper host is calculated with accurate taking into account of correlation effects on the Co atom. Using the recently developed continuous-time QMC technique, it is possible to describe the Kondo resonance with a complete four-index Coulomb interaction matrix. This opens a way for completely first-principle calculations of the Kondo temperature. We have demonstrated that a standard practice of using a truncated Hubbard Hamiltonian to consider the Kondo physics can be quantitatively inadequate.

cond-mat.str-el↗

arXiv2009

Monovalent impurities on graphene: midgap states and migration barriers

Monovalent impurities on graphene can be divided into ionically and covalently bond impurities. The covalent impurities cause universal midgap states as the carbon atom next to the impurity is effectively decoupled from the graphene pi-bands. The electronic structure of graphene suppresses migration of these impurities and making the universal midgap very stable. This effect is strongest for neutral covalently bond impurities. The ionically bond impurities have migration barriers of typically less than 0.1eV. An asymmetry between anions and cations regarding their adsorption sites and topology of their potential energy landscape is predicted.

cond-mat.mes-hall↗

arXiv2008

Midgap states in corrugated graphene: Ab-initio calculations and effective field theory

We investigate the electronic properties of corrugated graphene and show how rippling-induced pseudomagnetic fields alter graphene's low-energy electronic properties by combining first principles calculations with an effective field theory. The formation of flat bands near the Fermi level corresponding to pseudo-Landau levels is studied as a function of the rippling parameters. Quenched and relaxed ripples turn out to be fundamentally different is this respect: It is demonstrated, both numerically and analytically, that annealing of quenched ripples can destroy the flat bands.

cond-mat.mes-hall↗

arXiv2008

Phonon mediated tunneling into graphene

Recent scanning tunneling spectroscopy experiments [V. W. Brar et. al., Appl. Phys. Lett. 91, 122102 (2007), Y. Zhang et. al., arXiv:0802.4315 (2008)] on graphene reported an unexpected gap of about $\pm 60$meV around the Fermi level. Here, we give a theoretical investigation explaining the experimentally observed spectra and confirming the phonon mediated tunneling as the reason for the gap: We study the real space properties of the wave functions involved in the tunneling process by means of ab-initio theory and present a model for the electron-phonon interaction, which couples the graphene's Dirac electrons with quasi free electron states at the Brillouin zone center. The self-energy associated with this electron-phonon interaction is calculated and its effects on tunneling into graphene are discussed. In particular, good agreement of the tunneling density of states within our model and the experimental[V. W. Brar et. al., Appl. Phys. Lett. 91, 122102 (2007), Y. Zhang et. al., arXiv:0802.4315 (2008)] dI/dU spectra is found.

cond-mat.mes-hall↗

arXiv2008

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is able to treat both strongly correlated insulators and metals. Several interfaces between LDA and DMFT have been used, such as (N-th order) Linear Muffin Tin Orbitals or Maximally localized Wannier Functions. Such schemes are however either complex in use or additional simplifications are often performed (i.e., the atomic sphere approximation). We present an alternative implementation of LDA+DMFT, which keeps the precision of the Wannier implementation, but which is lighter. It relies on the projection of localized orbitals onto a restricted set of Kohn-Sham states to define the correlated subspace. The method is implemented within the Projector Augmented Wave (PAW) and within the Mixed Basis Pseudopotential (MBPP) frameworks. This opens the way to electronic structure calculations within LDA+DMFT for more complex structures with the precision of an all-electron method. We present an application to two correlated systems, namely SrVO3 and beta-NiS (a charge-transfer material), including ligand states in the basis-set. The results are compared to calculations done with Maximally Localized Wannier functions, and the physical features appearing in the orbitally resolved spectral functions are discussed.

cond-mat.str-el↗

arXiv2007

Local impurity effects in superconducting graphene

We study the effect of impurities in superconducting graphene and discuss their influence on the local electronic properties. In particular, we consider the case of magnetic and non-magnetic impurities being either strongly localized or acting as a potential averaged over one unit cell. The spin dependent local density of states is calculated and possibilities for visualizing impurities by means of scanning tunneling experiments is pointed out. A possibility of identifying magnetic scatters even by non spin-polarized scanning tunneling spectroscopy is explained.

cond-mat.mes-hall↗

arXiv2007

Molecular Doping of Graphene

Graphene, a one-atom thick zero gap semiconductor [1, 2], has been attracting an increasing interest due to its remarkable physical properties ranging from an electron spectrum resembling relativistic dynamics [3-12] to ballistic transport under ambient conditions [1-4]. The latter makes graphene a promising material for future electronics and the recently demonstrated possibility of chemical doping without significant change in mobility has improved graphene's prospects further [13]. However, to find optimal dopants and, more generally, to progress towards graphene-based electronics requires understanding the physical mechanism behind the chemical doping, which has been lacking so far. Here, we present the first joint experimental and theoretical investigation of adsorbates on graphene. We elucidate a general relation between the doping strength and whether or not adsorbates have a magnetic moment: The paramagnetic single NO2 molecule is found to be a strong acceptor, whereas its diamagnetic dimer N2O4 causes only weak doping. This effect is related to the peculiar density of states of graphene, which provides an ideal situation for model studies of doping effects in semiconductors. Furthermore, we explain recent results on its "chemical sensor" properties, in particular, the possibility to detect a single NO2 molecule [13].

cond-mat.mes-hall↗

arXiv2006

Impurity States in Graphene

Defects in graphene are of crucial importance for its electronic and magnetic properties. Here impurity effects on the electronic structure of surrounding carbon atoms are considered and the distribution of the local densities of states (LDOS) is calculated. As the full range from near field to the asymptotic regime is covered, our results are directly accessible by scanning tunnelling microscopy (STM). We also include exchange scattering at magnetic impurities and eludicate how strongly spin polarized impurity states arise.

cond-mat.mes-hall↗