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Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It's well known that many porphyrins have transition metal atoms, and we have explored transition metal atoms bonded to those porphyrin-like defects…

Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…

Ever increasing demand of skyrmion manipulation in nanodevices has brought up interesting research to 8 understand the stabilization of these topologically protected chiral structures. To understand the actual shape 9 and size of skyrmion…

Two-dimensional abelian anyons are, in the magnetic gauge picture, represented as fermions coupled to magnetic flux tubes. For the ground state of such a system in a trapping potential, we theoretically and numerically investigate a Hartree…

First principles density-functional theory calculations were performed to study the effects of strain, edge passivation, and surface functional species on the structural and electronic properties of armchair graphene nanoribbons (AGNRs)…

A detailed analysis is given of the effects of common and recurring approximations used in conventional superconductivity theories on the condensation energy values, whose magnitudes are notoriously smaller than those of other energies as…

The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the…

We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…

We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…

Raman spectroscopy has been used in chemistry and physics to investigate the fundamental process involving light and phonons (quantum of lattice vibration). The carbon nanohorn introduces a new subject to Raman spectroscopy, namely…

We investigate the nonequilibrium transport properties of a silicene armchair nanoribbon with a random distribution of adsorbed atoms in apex positions. A ferromagnetic insulator grown below the nanoribbon splits spin-up and spin-down…

Two-dimensional (2D) hybrid sp-sp2 carbon systems are an appealing subject for science and technology. For these materials, topology and structure significantly affect electronic and vibrational properties. We investigate here by periodic…

The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…

Using molecular dynamics simulations we examine the dynamics of a family of model polymers with varying chain length and torsional potential barriers. We focus on features of the dynamics of polymers that are seen experimentally but absent…

We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining {\em ab initio} density functional calculations with a continuum elasticity theory approach that…

We demonstrate that an effect other than anharmonicity can severely distort the spectroscopic signatures of quantum mechanical systems. This is done through an analytic calculation of the spectroscopic response of a simple system, a charged…

We analyze the behavior of Standard Model matter propagating in a slice of AdS_5 in the presence of infrared-brane kinetic terms. Brane kinetic terms are naturally generated through radiative corrections and can also be present at tree…

We preform large-scale \emph{ab initio} density functional theory calculations to study the lattice strain and the vibrational properties of colloidal semiconductor core-shell nanoclusters with up to one thousand atoms (radii up to…

Superconductivity is among the most fascinating and well-studied quantum states of matter. Despite over 100 years of research, a detailed understanding of how features of the normal-state electronic structure determine superconducting…

A superconductor-semiconducting nanowire-superconductor heterostructure in the presence of spin orbit coupling and magnetic field can support a supercurrent even in the absence of phase difference between the superconducting electrodes. We…