arXiv subjects

J. Kürti

Publications and source records attributed to J. Kürti.

4 recordsLinked to original sources

arXiv2016

Doped carbon nanotubes as a model system of biased graphene

Albeit difficult to access experimentally, the density of states (DOS) is a key parameter in solid state systems which governs several important phenomena including transport, magnetism, thermal, and thermoelectric properties. We study DOS in an ensemble of potassium intercalated single-wall carbon nanotubes (SWCNT) and show using electron spin resonance spectroscopy that a sizeable number of electron states are present, which gives rise to a Fermi-liquid behavior in this material. A comparison between theoretical and the experimental DOS indicates that it does not display significant correlation effects, even though the pristine nanotube material shows a Luttinger-liquid behavior. We argue that the carbon nanotube ensemble essentially maps out the whole Brillouin zone of graphene thus it acts as a model system of biased graphene.

cond-mat.str-el↗

arXiv2015

Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization

We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that the thus modified functional is able to calculate the band structure of bulk Si, Ge, GaAs, and CdTe with good quantitative accuracy at a significantly reduced computational cost as compared to GW methods. We discuss the limitations of this functional in low-dimensions by calculating the band structures of single-layer hexagonal BN and MoS$_{2}$, and by demonstrating that the diameter scaling of curvature induced band gaps in single-walled carbon nanotubes is still physically incorrect using our functional; we consider possible remedies to this problem.

cond-mat.mes-hall↗

arXiv2008

Electron spin resonance signal of Luttinger liquids and single-wall carbon nanotubes

A comprehensive theory of electron spin resonance (ESR) for a Luttinger liquid (LL) state of correlated metals is presented. The ESR measurables such as the signal intensity and the line-width are calculated in the framework of Luttinger liquid theory with broken spin rotational symmetry as a function of magnetic field and temperature. We obtain a significant temperature dependent homogeneous line-broadening which is related to the spin symmetry breaking and the electron-electron interaction. The result crosses over smoothly to the ESR of itinerant electrons in the non-interacting limit. These findings explain the absence of the long-sought ESR signal of itinerant electrons in single-wall carbon nanotubes when considering realistic experimental conditions.

cond-mat.str-el↗

arXiv2007

Inter-shell interaction in double walled carbon nanotubes: charge transfer and orbital mixing

Recent nuclear magnetic resonance measurements on isotope engineered double walled carbon nanotubes (DWCNTs) surprisingly suggest a uniformly metallic character of all nanotubes, which can only be explained by the interaction between the layers. Here we study the inter-shell interaction in DWCNTs by density functional theory and inter-molecular Hückel model. We find charge transfer between the layers using both methods. We show that not only does the charge transfer appear already at the fundamental level of the inter-molecular Hückel model, but also that the spatial distribution of the change in the electron density is well described already at this level of theory. We find that the charge transfer between the walls is on the order of 0.001 e/atom and that the inner tube is always negatively charged. We also observe orbital mixing between the states of the layers. We find that these two effects combined can in some cases lead to a semiconductor--to--metal transition of the double walled tube, but not necessarily in all cases.

cond-mat.mtrl-sci↗