Related papers: Substitutional Doping of Symmetrical Small Fullere…
We performed ab initio calculation on the pristine and carbon-doped (5,5) and (9,0) BN nanotubes. It was found that Carbon substitution for either boron or nitrogen in BN nanotubes can induce spontaneous magnetization. Calculations based on…
The long range character of the exchange coupling between localized magnetic moments indirectly mediated by the conduction electrons of metallic hosts often plays a significant role in determining the magnetic order of low-dimensional…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
We consider dilute magnetic doping in the surface of a three dimensional topological insulator where a two dimensional Dirac electron gas resides. We find that exchange coupling between magnetic atoms and the Dirac electrons has a strong…
Traditional approaches to optical matter often involve complex illumination fields with costly and unstable setups, requiring strong gradient forces, high-intensity laser spots that could harm samples, and substrate support. For binding,…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
The effects of Cu-doping on the structural, magnetic, and transport properties of La0.7Sr0.3Mn1-xCuxO3 (0 < x < 0.20) have been studied using neutron diffraction, magnetization and magnetoresistance (MR) measurements. All samples show the…
Over the last two decades, the new branch of spintronics, i.e., semiconductor spintronics, has gained more attention because it integrates the characteristics of conventional semiconductors, such as optical bandgap and charge carriers,…
In this work we investigated the encapsulation of C$_20$ and C$_30$ fullerenes into semiconducting carbon nanotubes to study the possibility of bandgap engineering in such systems. Classical molecular dynamics simulations coupled to…
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…
Defects intentionally introduced into magnetic materials often have a profound effect on the physical properties. Specifically tailored neutron spectroscopic experiments can provide detailed information on both the local exchange…
The effect of applying an external electric field on doping-induced spin-orbit splitting of the lowest conduction-band states in a bismuth-doped zinc oxide nanowire is studied by performing electronic structure calculations within the…
We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TM) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard…
We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic structure of the cluster on passivation with fictitious…
Spinel ferrite Cu1-xZnxFe2O4 nanofibers over a compositional range 0 < x < 1 were prepared by electrospinning combined with sol-gel method. The influence of Zn2+ ions substitution on morphology, structure, and magnetic properties of copper…
All electronic, optoelectronic or photovoltaic applications of silicon depend on controlling majority charge carriers via doping with impurity atoms. Nanoscale silicon is omnipresent in fundamental research (quantum dots, nanowires) but…
It is known that there is a wide class of quasi-two-dimensional graphenelike nanomaterials which in many respects can outperform graphene. So, here in addition to graphene, the attention is directed to stanene (buckled honeycomb structure)…
Single crystal ZnO nanowires doped with indium are synthesized via the laser-assisted chemical vapor deposition method. The conductivity of the nanowires is measured at low temperatures in magnetic fields both perpendicular and parallel to…
Spin-manipulated doping with magnetic (Ni) and non-magnetic (Mg) dopants constitutes the experimental attempts to obtain a singlet ground state system from the linear chain Heisenberg antiferromagnetic Cu-based $d^{9}$ spin-1/2 trimer…