Related papers: Iron oxide doped boron nitride nanotubes: structur…
We investigate by means of DFT/GGA+U calculations the electronic and structural properties of magnetic nanotubes composed of an iron oxide monolayer and (n,0) Boron Nitride (BN) nanotubes, with n ranging from 6 up to 14. The formation…
We have studied zig-zag boron nitride (BN) nanotubes doped with the Ni hexagonal-closepacked nanowire. The doped BN nanotubes are ferromagnetic metals with substantial magnetism. Some special magnetic properties resulting from the…
This paper reports the effect of Fe doping on the structure and room temperature ferromagnetism of CeO2 nanoparticles. X-ray diffraction and selective area electron diffraction measurement reflects that Ce1-xFexO2 (x = 0.0 - 0.07)…
The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-dimer lines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe adatoms are…
Graphene-nano-ribbon (GNR) is very attractive for ultra-high density spintronics devices. For checking a capability of self-induced ferromagnetic order, Fe- and FeO-modified GNR were analyzed based on the density functional theory. Model…
We synthesized and characterized the colloidal suspensions of $FeO \cdot Fe_{(2-x)}Nd_{x}O_{3}$ nanoparticles with $x=0.00, 0.02, 0.04, 0.06 \text{ and }0.1.$ The effect of the $Fe^{3+}$ ion replacement by $Nd^{3+}$ on the crystal structure…
The authors apply first-principles calculations to investigate the interplay between structural, electronic, and magnetic properties of nanostructures composed of narrow nanotubes filled with metallic nanowires. The focus is on the…
Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide bandgap semiconductor, however, N induces a large density of…
The configurations, stability and electronic structures of a new class of boron sheet and related boron nanotubes are predicted within the framework of density functional theory. This boron sheet is sparser than those of recent proposals.…
First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form,…
We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…
In the present work, different synthesis procedures have been demonstrated to fill carbon nanotubes (CNTs) with $\mathrm{Fe}_{1-x}\mathrm{Ni}_x$ alloy nanoparticles (x = 0.33, 0.5). CNTs act as templates for the encapsulation of magnetic…
Structural and energy characteristics of the smallest magnetic endofullerene Fe@C20 have been calculated using the density functional theory approach. The ground state of Fe@C20 is found to be a septet state, and the magnetic moment of…
In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…
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…
We report about a combined structural and magnetometric characterization of self-assembled magnetic nanoparticle arrays. Monodisperse iron oxide nanoparticles with a diameter of 20 nm were synthesized by thermal decomposition. The…
Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…
Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride (hBN) sheet in the presence of an external electric field.…