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Zigzag phosphorene nanoribbons have quasi-flat band edge modes entirely detached from the bulk states. We analytically study the electronic transport through such edge states in the presence of a localized defect for semi-infinite and…
We study the origin of interface states in carbon nanotube intramolecular junctions between achiral tubes. By applying the Born-von Karman boundary condition to an interface between armchair- and zigzag-terminated graphene layers, we are…
We present first-principles calculations of quantum transport which show that the resistance of metallic carbon nanotubes can be changed dramatically with homogeneous transverse electric fields if the nanotubes have impurities or defects.…
The properties of neutral acceptor states in zinc-blende semiconductors are re-examined in the frame of extended-basis $sp^3d^5s^*$ tight-binding model. The symmetry discrepancy between envelope function theory and atomistic calculations is…
Using a scattering technique based on a parametrized linear combination of atomic orbitals Hamiltonian, we calculate the ballistic quantum conductance of multi-wall carbon nanotubes. We find that inter-wall interactions not only block some…
We compare the behavior of bond lengths, cross sectional shape and bulk modulus in equilibrium structure at ambient conditions and under hydrostatic pressure of all the three kinds of uncapped single walled carbon nanotubes. Results of our…
This dissertation aims to demonstrate that photoluminescence spectroscopy could be an efficient technique of functionalized carbon nanotube detection and imaging. The advances in nanotechnology and the potential growth in carbon nanotubes…
Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…
The effect of magnetic impurities on the ballistic conductance of nanocontacts is, as suggested in recent work, amenable to ab initio study \cite{naturemat}. Our method proceeds via a conventional density functional calculation of spin and…
A density functional theory study of substitutional carbon impurities in ZnO has been performed, using both the generalized gradient approximation (GGA) and a hybrid functional (HSE06) as exchange-correlation functional. It is found that…
Using a new impurity density matrix renormalization group scheme, we establish a reliable picture of how the low lying energy levels of a $S=1$ Heisenberg antiferromagnetic chain change {\it quantitatively} upon bond doping. A new impurity…
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation…
A correlation is observed between the diameter (d) distribution of single walled carbon nanotubes and the percentages of metallic and semiconducting tubes in materials synthesized at low temperature (600 C) by plasma-assisted chemical vapor…
Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent…
We report a combined electronic transport and structural characterization study of small carbon nanotube bundles in field-effect transistors (FET). The atomic structures of the bundles are determined by electron diffraction using an…
Transport of the edge-state electrons along zigzag phosphorene nanoribbons in presence of two impurities/vacancies is analytically investigated. Considering the places of the defects, a number of different situations are examined. When both…
For similar disorder, the backscattering contribution to the conductivity, irrelevant for metallic single-walled carbon nanotubes, is proved to become more significant for doped semiconducting systems, as found in experiments. In the case…
We investigate a tunable two-impurity Kondo system in a strongly correlated carbon nanotube double quantum dot, accessing the full range of charge regimes. In the regime where both dots contain an unpaired electron, the system approaches…
We report the results of an ab initio modeling of substitutional impurities such as zinc, copper and zirconium ions incorporated into the magnesium sublattice of MgB2. The goal of computational studies was to gain an atomistic understanding…
The atomic and band structures of the (6,0) zigzag carbon nanotube at its axial elongation are calculated by semiempirical molecular orbital and by tight-binding methods. The ground state of the nanotube is found to have a Kekule structure…