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Anisotropic effects in two-dimensional materials
Alexander N. Rudenko, Mikhail I. Katsnelson
Among a huge variety of known two-dimensional materials, some of them have anisotropic crystal structures; examples include so different systems as a few-layer black phoshphorus (p…
Relativistic exchange interactions in CrX (X=Cl, Br, I) monolayers
Y. O. Kvashnin, A. Bergman, A. I. Lichtenstein +1
It has been predicted theoretically and indirectly confirmed experimentally that single-layer CrX (X=Cl, Br, I) might be the prototypes of topological magnetic insulators (TMI)…
Uncommon clustering in dilute Ti-Fe alloys
D. W. Boukhvalov, Yu. N. Gornostyrev, M. I. Katsnelson
We present the results of ab initio modeling of structure of dilute Ti-Fe, a typical representative of quenched Ti-based transition-metal alloys. We have demonstrated that beyond t…
Strong electron-phonon coupling and its influence on the transport and optical properties of hole-doped single-layer InSe
A. V. Lugovskoi, M. I. Katsnelson, A. N. Rudenko
We show that hole states in recently discovered single-layer InSe are strongly renormalized by the coupling with acoustic phonons. The coupling is enhanced significantly at moderat…
Interplay between in-plane and flexural phonons in electronic transport of two-dimensional semiconductors
A. N. Rudenko, A. V. Lugovskoi, A. Mauri +3
Out-of-plane vibrations are considered as the dominant factor limiting the intrinsic carrier mobility of suspended two-dimensional materials at low carrier concentrations. Anharmon…
Ab-initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak non-local screening
L. Peters, E. Sasioglu, I. Mertig +1
By means of ab-initio calculations in conjunction with the random-phase approximation (RPA) within the full-potential linearized augmented plane wave method we study the screening…
Towards the ab initio based theory of the phase transformations in iron and steel
I. K. Razumov, Yu. N. Gornostyrev, M. I. Katsnelson
Despite of the appearance of numerous new materials, the iron based alloys and steels continue to play an essential role in modern technology. The properties of a steel are determi…
Electronic properties of single-layer antimony: Tight-binding model, spin-orbit coupling and the strength of effective Coulomb interactions
A. N. Rudenko, M. I. Katsnelson, R. Roldán
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density…
Midgap states and band gap modification in defective graphene/h-BN heterostructures
B. Sachs, T. O. Wehling, M. I. Katsnelson +1
The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied by a combination of ab initio and model calculations. Despite t…
Intrinsic Charge Carrier Mobility in Single-Layer Black Phosphorus
A. N. Rudenko, S. Brener, M. I. Katsnelson
We present a theory for single- and two-phonon charge carrier scattering in anisotropic two-dimensional semiconductors applied to single-layer black phosphorus (BP). We show that i…
Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe
Y. O. Kvashnin, R. Cardias, A. Szilva +6
By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure re…
Chemical modifications and stability of phosphorene with impurities: A first principles study
D. W. Boukhvalov, A. N. Rudenko, D. A. Prishchenko +2
We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen, fluorine) and divalent (oxygen) impurities. The results of our modeli…
Effect of magnetism on kinetics of "gamma"-"alpha" transformation and pattern formation in iron
I. K. Razumov, Yu. N. Gornostyrev, M. I. Katsnelson
Kinetics of polymorphous "gamma"-"alfa" transformation in Fe is studied numerically within a model taking into account both lattice and magnetic degrees of freedom, based on first-…
Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective
A. N. Rudenko, F. J. Keil, M. I. Katsnelson +1
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by…
Effect of impurities on growth and morphology of cementite nanowires
D. W. Boukhvalov, M. I. Katsnelson, Yu. N. Gornostyrev
Effects of doping on morphology of iron carbide (cementite) nanowires have been explored by first principle electronic structure calculations. We examined the role of several reali…
Magnetoelastic coupling in iron
S. V. Okatov, Yu. N. Gornostyrev, A. I. Lichtenstein +1
Exchange interactions in α- and γ-Fe are investigated within an ab-initio spin spiral approach. We have performed total energy calculations for different magnetic structures as a f…
Gauge fields at the surface of topological insulators
M. I. Katsnelson, F. Guinea, M. A. H. Vozmediano
We study the emergence of gauge couplings in the surface states of topological insulators. We show that gauge fields arise when a three dimensional strong topological insulator is…
Two-Site Kondo Effect in Atomic Chains
N. Néel, R. Berndt, J. Kröger +3
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…
Disorder induced metallicity in amorphous graphene
E. Holmstrom, J. Fransson, O. Eriksson +3
We predict a transition to metallicity when a sufficient amount of disorder is induced in graphene. Calculations were performed by means of a first principles stochastic quench met…
Quantitative determination of spin-dependent quasiparticle lifetimes and electronic correlations in hcp cobalt
J. Sanchez-Barriga, J. Minar, J. Braun +13
We report on a quantitative investigation of the spin-dependent quasiparticle lifetimes and electron correlation effects in ferromagnetic hcp Co(0001) by means of spin and angle-re…
Scattering by flexural phonons in suspended graphene under back gate induced strain
Héctor Ochoa, Eduardo V. Castro, M. I. Katsnelson +1
We have studied electron scattering by out-of-plane (flexural) phonon modes in doped suspended graphene and its effect on charge transport. In the free-standing case (absence of st…
A theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements
M. Klintenberg, S. Lebegue, M. I. Katsnelson +1
We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in s…
Scaling Properties of Flexible Membranes from Atomistic Simulations: Application to Graphene
J. H. Los, M. I. Katsnelson, O. V. Yazyev +2
Structure and thermodynamics of crystalline membranes are characterized by the long wavelength behavior of the normal-normal correlation function G(q). We calculate G(q) by Monte C…
Majority-spin non-quasiparticle states in half-metallic ferrimagnet MnVAl
L. Chioncel, E. Arrigoni, M. I. Katsnelson +1
The density of non-quasiparticle states in the ferrimagnetic full-Heuslers MnVAl alloy is calculated from first principles upon appropriate inclusion of correlations. In contra…