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Graphene nanoribbons with sub-nanometer widths are extremely interesting for nanoscale electronics and devices as they combine the unusual transport properties of graphene with the opening of a band gap due to quantum confinement in the…
The discovery of a superconducting dome in the proximity of the magnetic to paramagnetic transition in the electronic phase diagram of MnP as a function of hydrostatic pressure has renewed the interest in the magnetic properties of this…
Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…
We present quantum-mechanical density-matrix formalism for calculating the nonlinear optical response of magnetized graphene, valid for arbitrarily strong magnetic and optical fields. We show that magnetized graphene possesses by far the…
Recurrent fluorescence (RF) is an important relaxation mechanism in polycyclic aromatic hydrocarbons (PAHs), which could stabilize them and contribute to the production of aromatic infrared bands that are observed in the infrared spectra of…
This contribution reports on comparative studies on giant magnetoresistance (GMR) in carbon nanotubes (CNTs) and graphene nanoribbons of similar aspect ratios (i.e perimeter/length and width/length ratios, for the former and the latter,…
Odd electrons of benzenoid units and correlation of these electrons having different spins are the main concepts of the molecular theory of graphene. In contrast to the theory of aromaticity, the molecular theory is based on the fact that…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
The challenge of synthesizing graphene nanoribbons (GNRs) with atomic precision is currently being pursued along a one-way road, based on the synthesis of adequate molecular precursors that react in predefined ways through self-assembly…
We present a novel formulation for calculating the transversal flexoelectric coefficient of nanostructures at finite deformations from first principles. Specifically, we introduce the concept of \emph{radial polarization} to make the…
The aromaticity in the polyacene analogues of several inorganic ring compounds (BN-acenes, CN-acenes, BO-acenes and Na6-acenes) is reported here for the first time. Conceptual density functional theory based reactivity descriptors and the…
We have investigated the magnetoresistance of lithographically prepared single-layer graphene nanoribbons in pulsed, perpendicular magnetic fields up to 60 T and performed corresponding transport simulations using a tight-binding model and…
Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…
We present an ab initio method of calculation of isotope shift and relativistic shift in atoms with a few valence electrons. It is based on an energy calculation involving combination of the configuration interaction method and many-body…
We perform systematic first-principles calculations of the proximity exchange coupling, induced by cobalt (Co) and nickel (Ni) in graphene, via a few (up to three) layers of hexagonal boron nitride (hBN). We find that the induced spin…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
On-surface synthesis enables the fabrication of atomically precise graphene nanoribbons (GNRs) with properties defined by their shape and edge topology. While this bottom-up approach provides unmatched control over electronic and structural…
Commensurability oscillations in the magnetotransport of periodically patterned systems, emerging from the interplay of cyclotron orbit and the pattern periodicity, are a benchmark of mesoscopic physics in electron gas systems. Exploiting…
We discuss chiral perturbation theory for two and three quark flavors in the epsilon expansion at next-to-next-to-leading order (NNLO) including a small imaginary chemical potential. We calculate finite-volume corrections to the low-energy…