相关论文: Substitutional Doping of Symmetrical Small Fullere…

Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin…

Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…

The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…

Mechanical control of electronic and magnetic properties of 2D Van-der-Waals heterostructures gives new possibilities for further development of spintronics and information-related technologies. Using the density functional theory, we…

Two-dimensional dilute magnetic semiconductors can provide fundamental insights in the very nature of magnetic orders and their manipulation through electron and hole doping. Despite the fundamental physics, due to the large charge density…

Graphene has vast promising applications on the nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of…

From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…

The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…

Magnetic properties of graphenic carbon nanostructures, relevant for future spintronic applications, depend crucially on doping and on the presence of defects. In this paper we study the magnetism of the recently detected substitutional Ni…

We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…

Silicon is a material whose technological application is well established, and obtaining this material in nanostructured form increases its possibility of integration in current technology. Silicene is a natural compatibility with current…

We have studied the influence of intrinsic and extrinsic defects in the magnetic and electrical transport properties of Co-doped ZnO thin films. X ray absorption measurements show that Co substitute Zn in the ZnO structure and it is in the…

We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…

We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results…

Zn1-xRxO (R = Li, Mg, Cr, Mn, Fe and Cd) were obtained by using co-precipitation synthesis technique with constant weight percent of 3% from R ions. The phase composition, crystal structure, morphology, Density Functional Theory (DFT), and,…

We propose a unique way to control both bandgap and the magnetic properties of nanoscale graphene, which might prove highly beneficial for application in nanoelectronic and spintronic devices. We have shown that chemical doping by nitrogen…

The dilute lamellar phase of the nonionic surfactant C$_{12}$EO$_5$ was doped with goethite (iron oxide) nanorods up to a fraction of 5 vol. %. The interaction between the inclusions and the host phase was studied by polarized optical…

We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair…

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…