Auslender, M. I., Katsnelson, M. I.
The effective spin Hamiltonian is constructed in the framework of the almost half-filled Hubbard model on the Cayley tree by means of functional integral technique with the use of static...
Control of graphene's properties by reversible hydrogenation (2008)
Elias, D. C., Nair, R. R., Mohiuddin, T. M. G., Morozov, S. V., Blake, P., Halsall, M. P., ...
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other...
Rubtsov, A. N., Katsnelson, M. I., Lichtenstein, A. I., Georges, A.
We present an efficient diagrammatic method to describe nonlocal correlation effects in lattice fermion Hubbard-like models, which is based on a change of variables in the Grassmann path integrals....
Controlling the Kondo Effect in CoCu_n Clusters Atom by Atom (2008)
Neel, N., Kroeger, J., Berndt, R., Wehling, T., Lichtenstein, A., Katsnelson, M. I.
Clusters containing a single magnetic impurity were investigated by scanning tunneling microscopy, spectroscopy, and ab initio electronic structure calculations. The Kondo temperature of a Co atom...
Chemical functionalization of graphene (2008)
Boukhvalov, D. W., Katsnelson, M. I.
Experimental and theoretical results on chemical functionalization of graphene is reviewed. Using hydrogenited graphene as a model system, general principles of the chemical functionalization are...
Correlation effects in total energy of transition metals and related properties (2008)
Di Marco, I., Minár, J., Chadov, S., Katsnelson, M. I., Ebert, H., Lichtenstein, A. I.
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved...
Okatov, S. V., Kuznetsov, A. R., Gornostyrev, Yu. N., Urtsev, V. N., Katsnelson, M. I.
Energetics of the fcc ($\gamma$) - bcc ($\alpha$) lattice transformation by the Bain tetragonal deformation is calculated for both magnetically ordered and paramagnetic (disordered local moment)...
Effect of high-k environment on charge carrier mobility in graphene (2008)
Mohiuddin, T. M., Ponomarenko, L. A., Yang, R., Morozov, S. M., Zhukov, A. A., Schedin, F., ...
It is widely assumed that the dominant source of scattering in graphene is charged impurities in a substrate. We have tested this conjecture by studying graphene placed on various substrates and in...
Optical properties of graphene: the Fermi liquid approach (2008)
Optical properties of two-dimensional massless Dirac fermions are considered by the formalism of pseudospin precession equations which provides an easy and natural semiphenomenological way to include...
Chemical functionalization of graphene with defects (2008)
Boukhvalov, D. W., Katsnelson, M. I.
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal...
Pseudomagnetic fields and ballistic transport in a suspended graphene sheet (2008)
Fogler, M. M., Guinea, F., Katsnelson, M. I.
We study a suspended graphene sheet subject to the electric field of a gate underneath. We compute the elastic deformation of the sheet and the corresponding effective gauge field, which modifies the...
Macroscopic graphene membranes and their extraordinary stiffness (2008)
Booth, T. J., Blake, P., Nair, R. R., Jiang, D., Hill, E. W., Bangert, U., ...
The properties of suspended graphene are currently attracting enormous interest, but the small size of available samples and the difficulties in making them severely restrict the number of...
Electron energy level statistics in graphene quantum dots (2008)
De Raedt, H., Katsnelson, M. I.
Motivated by recent experimental observations of size quantization of electron energy levels in graphene quantum dots \cite{ponomarenko} we investigate the level statistics in the simplest...
Transport through evanescent waves in ballistic graphene quantum dots (2008)
We study the transport through evanescent waves in graphene quantum dots of different geometries. The transmission is suppressed when the leads are attached to edges of the same majority sublattice....
Correlation effects in the electronic structure of Mn$_4$ molecular magnet (2008)
Boukhvalov, D. W., Vergara, L. I., Dobrovitski, V. V., Katsnelson, M. I., Lichtenstein, A. I., Kögerler, P., ...
We present joint theoretical-experimental study of the correlation effects in the electronic structure of (pyH)$_3$[Mn$_4$O$_3$Cl$_7$(OAc)$_3$]$\cdot$2MeCN molecular magnet (Mn$_4$). Describing the...
Souvatzis, P., Eriksson, O., Katsnelson, M. I., Rudin, S. P.
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is...
Orbital magnetism in transition-metal systems: The role of local correlation effects (2008)
Chadov, S., Minár, J., Katsnelson, M. I., Ebert, H., Ködderitzsch, D., Lichtenstein, A. I.
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the...
Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations (2008)
Boukhvalov, D. W., Katsnelson, M. I.
Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that...
Topological instabilities of spherical vesicles (2008)
Manyuhina, O. V., Fasolino, A., Christianen, P. C. M., Katsnelson, M. I.
Within the framework of the Helfrich elastic theory of membranes and of differential geometry we study the possible instabilities of spherical vesicles towards double bubbles. We find that not only...
Zero-energy states in corrugated bilayer graphene (2008)
Katsnelson, M. I., Prokhorova, M. F.
Anomalous quantum Hall effects in single-layer and bilayer graphene are related with nontrivial topological properties of electron states (Berry phases $\pi$ and 2$\pi$, respectively). It was known...
Half-metallic ferromagnets: From band structure to many-body effects (2008)
Katsnelson, M.I., Irkhin, V.Yu., Chioncel, L., Lichtenstein, A.I., Groot, R.A. De
A review of new developments in theoretical and experimental electronic-structure investigations of half-metallic ferromagnets (HMFs) is presented. Being semiconductors for one spin projection and...
Chaotic Dirac billiard in graphene quantum dots (2007)
Ponomarenko, L. A., Schedin, F., Katsnelson, M. I., Yang, R., Hill, E. H., Novoselov, K. S., ...
We report on transport characteristics of quantum dot devices etched entirely in graphene. At large sizes, they behave as conventional single-electron transistors, exhibiting periodic Coulomb...
Defect-induced ferromagnetism in fullerenes (2007)
Boukhvalov, D. W., Katsnelson, M. I.
Based on the ab initio electronic structure calculations the picture of ferromagnetism in polimerized C60 is proposed which seems to explain the whole set of controversial experimental data. We have...
Dual Fermion Approach to Susceptibility of Correlated Lattice Fermions (2007)
Brener, S., Hafermann, H., Rubtsov, A. N., Katsnelson, M. I., Lichtenstein, A. I.
In this paper, we show how the two-particle Green function (2PGF) can be obtained within the framework of the Dual Fermion approach. This facilitates the calculation of the susceptibility in strongly...
Chioncel, L., Sakuraba, Y., Arrigoni, E., Katsnelson, M. I., Oogane, M., Ando, Y., ...
We investigate the effects of electronic correlations in the full-Heusler Co$_2$MnSi, by combining a theoretical analysis of the spin-resolved density of states with tunneling-conductance...
Half-metallic ferromagnets: From band structure to many-body effects (2007)
Katsnelson, M. I., Irkhin, V. Yu., Chioncel, L., Lichtenstein, A. I., De Groot, R. A.
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and...
Magnetic Correlations at Graphene Edges (2007)
Yazyev, Oleg V., Katsnelson, M. I.
Magnetic zigzag edges of graphene are considered as a basis for novel spintronics devices despite the fact that no true long-range magnetic order is possible in one dimension. We study the transverse...
Midgap states in corrugated graphene: Ab-initio calculations and effective field theory (2007)
Wehling, T. O., Balatsky, A. V., Tsvelik, A. M., Katsnelson, M. I., Lichtenstein, A. I.
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...
Giant Intrinsic Carrier Mobilities in Graphene and Its Bilayer (2007)
Morozov, S. V., Novoselov, K. S., Katsnelson, M. I., Schedin, F., Elias, D. C., Jaszczak, J. A., ...
We have studied temperature dependences of electron transport in graphene and its bilayer and found extremely low electron-phonon scattering rates that set the fundamental limit on possible charge...
Boukhvalov, D. W., Katsnelson, M. I., Lichtenstein, A. I.
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is...
Atomic Collapse and Quasi-Rydberg States in Graphene (2007)
Shytov, A. V., Katsnelson, M. I., Levitov, L. S.
Charge impurities in graphene can host an infinite family of Rydberg-like resonance states of massless Dirac particles. These states, appearing for supercritical charge, are described by...
Midgap states and charge inhomogeneities in corrugated graphene (2007)
Guinea, F., Katsnelson, M. I., Vozmediano, M. A. H.
We study the changes induced by the effective gauge field due to ripples on the low energy electronic structure of graphene. We show that zero energy Landau levels will form, associated to the smooth...
Magnetism and local distortions near carbon impurity in $\gamma$-iron (2007)
Boukhvalov, D. W., Gornostyrev, Yu. N., Katsnelson, M. I., Lichtenstein, A. I.
Local perturbations of crystal and magnetic structure of $\gamma$-iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is shown that the...
Electron scattering on microscopic corrugations in graphene (2007)
Katsnelson, M. I., Geim, A. K.
We discuss various scattering mechanisms for Dirac fermions in single-layer graphene. It is shown that scattering on a short-range potential (due to, for example, neutral impurities) is mostly...
Vacuum Polarization and Screening of Supercritical Impurities in Graphene (2007)
Shytov, A. V., Katsnelson, M. I., Levitov, L. S.
Screening of charge impurities in graphene is analyzed using the exact solution for vacuum polarization obtained from the massless Dirac-Kepler problem. For the impurity charge below certain critical...
Molecular Doping of Graphene (2007)
Wehling, T. O., Novoselov, K. S., Morozov, S. V., Vdovin, E. E., Katsnelson, M. I., Geim, A. K., ...
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...
Pourovskii, L. V., Kotliar, G., Katsnelson, M. I., Lichtenstein, A. I.
We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative...
Yuan, S., Katsnelson, M. I., De Raedt, H.
We study the decoherence of two ferro- and antiferromagnetically coupled spins that interact with a frustrated spin-bath environment in its ground state. The conditions under which the two-spin...
Impurity States in Graphene (2006)
Wehling, T. O., Balatsky, A. V., Katsnelson, M. I., Lichtenstein, A. I., Scharnberg, K., Wiesendanger, R.
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...
Giant Enhancement of Quantum Decoherence by Frustrated Environments (2006)
Yuan, S., Katsnelson, M.I., Raedt, H. De
Decoherence in a system of two antiferromagnetically coupled spins that interact with a spin bath environment is studied. Systems are considered that range from the rotationally invariant to highly...
Half-Metallic Ferromagnetism Induced by Dynamic Electron Correlations in VAs (2006)
Chioncel, L., Mavropoulos, Ph., Lezaic, M., Blügel, S., Arrigoni, E., Katsnelson, M. I., ...
This version is available at the following Publisher URL: http://prl.aps.org
Correlation effects in electronic structure of PuCoGa5 (2005)
Pourovskii, L. V., Katsnelson, M. I., Lichtenstein, A. I.
We report on results of the first realistic electronic structure calculations of the Pu-based PuCoGa5 superconductor based on the dynamical mean field theory. We find that dynamical correlations due...
Tunable spin transport in CrAs: Role of correlation effects (2005)
Chioncel, L., Katsnelson, M.I., Wijs, G.A. De, Groot, R.A. De, Lichtenstein, A.I.
Correlation effects on the electronic structure of half-metallic CrAs in zinc-blende structure are studied for different substrate lattice constants. Depending on the substrate the spectral weight of...
Decoherence by a chaotic many-spin bath (2005)
Lages, J., Dobrovitski, V.V., Katsnelson, M.I., Raedt, H.A. De, Harmon, B.N.
We numerically investigate decoherence of a two-spin system (central system) by a bath of many spins 1/2. By carefully adjusting parameters, the dynamical regime of the bath has been varied from...
Parity effects in spin decoherence (2004)
Melikidze, A., Dobrovitski, V.V., Raedt, H.A. De, Katsnelson, M.I., Harmon, B.N.
We demonstrate that decoherence of many-spin systems can drastically differ from decoherence of single-spin systems. The difference originates at the most basic level, being determined by parity of...
Nonquasiparticle states in the half-metallic ferromagnet NiMnSb (2003)
Chioncel, L., Katsnelson, M.I., Groot, R.A. De, Lichtenstein, A.I.
Nonquasiparticle states above the Fermi energy are studied by first-principle dynamical mean field calculations for a prototype half-metallic ferromagnet NiMnSb. We present a quantitative evaluation...
Destruction of the Kondo effect by a local measurement (2003)
Katsnelson, M.I., Dobrovitski, V.V., Raedt, H.A. De, Harmon, B.N.
We show that a local measurement which decoheres the Kondo center in a Kondo system, suppresses the Abrikosov–Suhl resonance and destroys the Kondo effect. This happens due to elimination of the...
Quantum Oscillations without Quantum Coherence (2003)
Dobrovitski, V.V., Raedt, H.A. De, Katsnelson, M.I., Harmon, B.N.
We study numerically the damping of quantum oscillations and the dynamics of the density matrix in model many-spin systems decohered by a spin bath. We show that oscillations of some density matrix...
Many-spin effects and tunneling splittings in Mn12 magnetic molecules (2002)
Raedt, H.A. De, Hams, A.H., Dobrovitski, V.V., Al-Saqer, M., Katsnelson, M.I., Harmon, B.N.
We calculate the tunneling splittings in a Mn12 magnetic molecule taking into account its internal many-spin structure. We discuss the precision and reliability of these calculations and show that...
Many-spin calculation of tunneling splittings in Mn12 magnetic molecules (2002)
Raedt, H.A. De, Hams, A.H., Dobrovitski, V.V., Al-Saqer, M., Katsnelson, M.I., Harmon, B.N.
We calculate the tunneling splittings in a Mn12 magnetic molecule taking into account its internal many-spin structure. We discuss the precision and reliability of these calculations and show that...