95 research outputs found
Surface magnetization in non-doped ZnO nanostructures
We have investigated the magnetic properties of non-doped ZnO nanostructures
by using {\it ab initio} total energy calculations. Contrary to many proposals
that ferromagnetism in non-doped semiconductors should be induced by intrinsic
point defects, we show that ferromagnetism in nanostructured materials should
be mediated by extended defects such as surfaces and grain boundaries. This
kind of defects create delocalized, spin polarized states that should be able
to warrant long-range magnetic interactions.Comment: 8 pages, 3 figure
Barrierless procedure for substitutionally doping graphene sheets with boron atoms: ab initio calculations
Using ab initio methods, we propose a simple and effective way to
substitutionally dope graphene sheets with Boron. The method consists of
selectively exposing each side of the graphene sheet to different elements. We
first expose one side of the membrane to Boron, while the other side is exposed
to Nitrogen. Proceeding this way, the B atoms will be spontaneously
incorporated into the graphene membrane, without any activation barrier. In a
second step, the system should be exposed to a H-rich environment, that will
remove the CN radical from the layer and form HCN, leading to a perfect
substitutional doping.Comment: Accepted Physical Review
First-principles study of thin magnetic transition-metal silicide films on Si(001)
In order to combine silicon technology with the functionality of magnetic
systems, a number of ferromagnetic (FM) materials have been suggested for the
fabrication of metal/semiconductor heterojunctions. In this work, we present a
systematic study of several candidate materials in contact with the Si surface.
We employ density-functional theory calculations to address the thermodynamic
stability and magnetism of both pseudomorphic CsCl-like Si (=Mn, Fe, Co,
Ni) thin films and Heusler alloy MnSi (=Fe, Co, Ni) films on Si(001).
Our calculations show that Si-termination of the Si films is energetically
preferable during epitaxy since it minimizes the energetic cost of broken bonds
at the surface. Moreover, we can explain the calculated trends in thermodynamic
stability of the Si thin films in terms of the -Si bond-strength and the
3d orbital occupation. From our calculations, we predict that ultrathin
MnSi films are FM with sizable spin magnetic moments at the Mn atoms, while
FeSi and NiSi films are nonmagnetic. However, CoSi films display itinerant
ferromagnetism. For the MnSi films with Heusler-type structure, the MnSi
termination is found to have the highest thermodynamic stability. In the FM
ground state, the calculated strength of the effective coupling between the
magnetic moments of Mn atoms within the same layer approximately scales with
the measured Curie temperatures of the bulk MnSi compounds. In particular,
the CoMnSi/Si(001) thin film has a robust FM ground state as in the bulk,
and is found to be stable against a phase separation into CoSi/Si(001) and
MnSi/Si(001) films. Hence this material is of possible use in FM-Si
heterojunctions and deserves further experimental investigations.Comment: 13 pages, 8 figure
Pressure-induced metal-insulator transition and absence of magnetic order in FeGa3 from a first-principles study
ABSTRACT: The intermetallic compound FeGa3 is a narrow-gap semiconductor with a measured gap between 0.2 and 0.6
eV. The presence of iron d states on the top of the valence band and on the bottom of the conduction band,
together with its moderate electronic correlation (U/W ∼ 0.6), have led to the question of whether there is
magnetic order in this compound. We have examined the possible presence of magnetism in FeGa3 as well
as its electronic structure at high pressures, using the density functional theory (DFT) + U method with the
intermediated double-counting scheme. We have found that for an optimized value of the Yukawa screening
length λ, there is no magnetic moment on the iron ions (μ = 0), implying that FeGa3 is nonmagnetic. We have
also found that around a pressure of 25 GPa a metal-insulator transition takes place
Emergence of competing magnetic interactions induced by Ge doping in the semiconductor FeGa3
ABSTRACT: FeGa3 is an unusual intermetallic semiconductor that presents intriguing magnetic responses to the tuning of its electronic properties. When doped with Ge, the system evolves from diamagnetic to paramagnetic to ferromagnetic ground states that are not well understood. In thiswork,we have performed a joint theoretical and experimental study of FeGa3−xGex using density functional theory and magnetic susceptibility measurements. For low Ge concentrations we observe the formation of localized moments on some Fe atoms and, as the dopant concentration increases, a more delocalized magnetic behavior emerges. The magnetic configuration strongly depends on the dopant distribution, leading even to the appearance of antiferromagnetic interactions in certain configurations
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Conduction electron spin resonance in AlB2
ABSTRACT: This work reports on electron spin resonance experiments in oriented single crystals of the hexagonal AlB2 diboride compound (P6/mmm, D16h structure) which display conduction electron spin resonance. The X-band electron spin resonance spectra showed a metallic Dysonian resonance with g-value and intensity independent of temperature. The thermal broadening of the anisotropic electron spin resonance linewidth 1H tracks the T-dependence of the electrical resistivity below T ' 100 K. These results confirm the observation of a conduction electron spin resonance in AlB2 and are discussed in comparison with other boride compounds. Based on our main findings for AlB2 and the calculated electronic structure of similar layered honeycomb-like structures, we conclude that any array of covalent B–B layers potentially results in a conduction electron spin resonance signal. This observation may shed new light on the nature of the non-trivial conduction electron spin resonance-like signals of complex f-electron systems such as β-YbAlB4. Keywords: AlB2, Conduction electron, Dysonian resonance, Spin resonance
First-Principles Study of Magnetic Properties of 3dTransition Metals Doped in ZnO Nanowires
The defect formation energies of transition metals (Cr, Fe, and Ni) doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general chemical trends of the nanowires are similar to those of the bulk. We also show that the formation energy increases as the diameter of the nanowire decreases, indicating that the doping of magnetic ions in the ZnO nanowire becomes more difficult with decreasing diameter. We also systematically calculate the ferromagnetic properties of transition metals doped in the ZnO nanowire and bulk, and find that Cr ions of the nanowire favor ferromagnetic state, which is consistent with the experimental results. We also find that the ferromagnetic coupling state of Cr is more stable in the nanowire than in the bulk, which may lead to a higherTcuseful for the nano-materials design of spintronics
Si solid-state quantum dot-based materials for tandem solar cells
The concept of third-generation photovoltaics is to significantly increase device efficiencies whilst still using thin-film processes and abundant non-toxic materials. A strong potential approach is to fabricate tandem cells using thin-film deposition that can optimise collection of energy in a series of cells with decreasing band gap stacked on top of each other. Quantum dot materials, in which Si quantum dots (QDs) are embedded in a dielectric matrix, offer the potential to tune the effective band gap, through quantum confinement, and allow fabrication of optimised tandem solar cell devices in one growth run in a thin-film process. Such cells can be fabricated by sputtering of thin layers of silicon rich oxide sandwiched between a stoichiometric oxide that on annealing crystallise to form Si QDs of uniform and controllable size. For approximately 2-nm diameter QDs, these result in an effective band gap of 1.8 eV. Introduction of phosphorous or boron during the growth of the multilayers results in doping and a rectifying junction, which demonstrates photovoltaic behaviour with an open circuit voltage (VOC) of almost 500 mV. However, the doping behaviour of P and B in these QD materials is not well understood. A modified modulation doping model for the doping mechanisms in these materials is discussed which relies on doping of a sub-oxide region around the Si QDs
Metal-functionalized single-walled graphitic carbon nitride nanotubes: a first-principles study on magnetic property
The magnetic properties of metal-functionalized graphitic carbon nitride nanotubes were investigated based on first-principles calculations. The graphitic carbon nitride nanotube can be either ferromagnetic or antiferromagnetic by functionalizing with different metal atoms. The W- and Ti-functionalized nanotubes are ferromagnetic, which are attributed to carrier-mediated interactions because of the coupling between the spin-polarized d and p electrons and the formation of the impurity bands close to the band edges. However, Cr-, Mn-, Co-, and Ni-functionalized nanotubes are antiferromagnetic because of the anti-alignment of the magnetic moments between neighboring metal atoms. The functionalized nanotubes may be used in spintronics and hydrogen storage
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