289 research outputs found
Role of defects and disorder in the half-metallic full-Heusler compounds
Half-metallic ferromagnets and especially the full-Heusler alloys containing
Co are at the center of scientific research due to their potential applications
in spintronics. For realistic devices it is important to control accurately the
creation of defects in these alloys. We review some of our late results on the
role of defects and impurities in these compounds. More precisely we present
results for the following cases (i) doping and disorder in CoCr(Mn)Al(Si)
alloys, (ii) half-metallic ferrimagnetism appeared due to the creation of
Cr(Mn) antisites in these alloys, (iii) Co-doping in MnVAl(Si) alloys
leading to half-metallic antiferromagnetism, and finally (iv) the occurrence of
vacancies in the full-Heusler alloys containing Co and Mn. These results are
susceptible of encouraging further theoretical and experimental research in the
properties of these compounds.Comment: Chapter intended for a book with contributions of the invited
speakers of the International Conference on Nanoscale Magnetism 2007. Revised
version contains new figure
3d-electron induced magnetic phase transition in half-metallic semi-Heusler alloys
We study the effect of the non-magnetic 3\textit{d} atoms on the magnetic
properties of the half-metallic (HM) semi-Heusler alloys CoCuMnSb
and NiCuMnSb () using first-principles
calculations. We determine the magnetic phase diagram of both systems at zero
temperature and obtain a phase transition from a ferromagnetic to an
antiferromagnetic state. For low Cu concentrations the ferromagnetic RKKY-like
exchange mechanism is dominating, while the antiferromagnetic superexchange
coupling becomes important for larger Cu content leading to the observed
magnetic phase transition. A strong dependence of the magnetism in both systems
on the position of the Fermi level within the HM gap is obtained. Obtained
results are in good agreement with the available experimental data
Ab-initio determined electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys; the role of interfaces and defects
Using state-of-the-art first-principles calculations we study the properties
of the ferromagnetic Heusler compounds NiYSi where Y stands for V, Cr or Mn.
NiCrSi and NiMnSi contrary to NiVSi are half-metallic at their equilibrium
lattice constant exhibiting integer values of the total spin magnetic moment
and thus we concentrate on these two alloys. The minority-spin gap has the same
characteristics as for the well-known NiMnSb alloy being around 1 eV.
Upon tetragonalization the gap is present in the density of states even for
expansion or contraction of the out-of-plane lattice parameter by 5%. The Cr-Cr
and Mn-Mn interactions make ferromagnetism extremely stable and the Curie
temperature exceeds 1000 K for NiMnSi. Surface and interfaces with GaP, ZnS and
Si semiconductors are not half-metallic but in the case of NiCrSi the Ni-based
contacts present spin-polarization at the Fermi level over 90%. Finally, we
show that there are two cases of defects and atomic-swaps. The first-ones which
involve the Cr(Mn) and Si atoms induce states at the edges of the gap which
persists for a moderate-concentration of defects. Defects involving Ni atoms
induce states localized within the gap completely destroying the
half-metallicity. Based on single-impurity calculations we associate these
states to the symmetry of the crystal
Broken-Bond Rule for the Surface Energies of Noble Metals
Using two different full-potential ab-initio techniques we introduce a
simple, universal rule based on the number of broken first-neighbor bonds to
determine the surface energies of the three noble metals Cu, Ag and Au. When a
bond is broken, the rearrangement of the electronic charge for these metals
does not lead to a change of the remaining bonds. Thus the energy needed to
break a bond is independent of the surface orientation. This novel finding can
lead to the development of simple models to describe the energetics of a
surface like step and kink formation, crystal growth, alloy formation,
equilibrium shape of mesoscopic crystallites and surface faceting.Comment: 4 pages, 2 figure
Surface Properties of the Half- and Full-Heusler Alloys
Using a full-potential \textit{ab-initio} technique I study the electronic
and magnetic properties of the (001) surfaces of the half-Heusler alloys,
NiMnSb, CoMnSb and PtMnSb and of the full-Heusler alloys CoMnGe, CoMnSi
and CoCrAl. The MnSb terminated surfaces of the half-Heusler compounds
present properties similar to the bulk compounds and, although the
half-metallicity is lost, an important spin-polarisation at the Fermi level. In
contrast to this the Ni terminated surface shows an almost zero net
spin-polarisation. While the bulk CoMnGe and CoMnSi are almost
half-ferromagnetic, their surfaces lose the half-metallic character and the net
spin-polarisation at the Fermi level is close to zero. Contrary to these
compounds the CrAl terminated (001) surface of CoCrAl shows a spin
polarisation of about 84%.Comment: 14 pages, 6 figure
Structural and magnetic properties of the (001) and (111) surfaces of the half-metal NiMnSb
Using the full potential linearised augmented planewave method we study the
electronic and magnetic properties of the (001) and (111) surfaces of the
half-metallic Heusler alloy NiMnSb from first-principles. We take into account
all possible surface terminations including relaxations of these surfaces.
Special attention is paid to the spin-polarization at the Fermi level which
governs the spin-injection from such a metal into a semiconductor. In general,
these surfaces lose the half-metallic character of the bulk NiMnSb, but for the
(111) surfaces this loss is more pronounced. Although structural optimization
does not change these features qualitatively, specifically for the (111)
surfaces relaxations can compensate much of the spin-polarization at the Fermi
surface that has been lost upon formation of the surface.Comment: 18 pages, 8 figure
Orbital magnetism in the half-metallic Heusler alloys
Using the fully-relativistic screened Korringa-Kohn-Rostoker method I study
the orbital magnetism in the half-metallic Heusler alloys. Orbital moments are
almost completely quenched and they are negligible with respect to the spin
moments. The change in the atomic-resolved orbital moments can be easily
explained in terms of the spin-orbit strength and hybridization effects.
Finally I discuss the orbital and spin moments derived from X-ray magnetic
circular dichroism experiments
Surface Half-Metallicity of CrAs in the Zinc-Blende Structure
The development of new techniques such as the molecular beam epitaxy have
enabled the growth of thin films of materials presenting novel properties.
Recently it was made possible to grow a CrAs thin-film in the zinc-blende
structure. In this contribution, the full-potential screened KKR method is used
to study the electronic and magnetic properties of bulk CrAs in this novel
phase as well as the Cr and As terminated (001) surfaces. Bulk CrAs is found to
be half-ferromagnetic for all three GaAs, AlAs and InAs experimental lattice
constants with a total spin magnetic moment of 3 . The Cr-terminated
surface retains the half-ferromagnetic character of the bulk, while in the case
of the As-termination the surface states destroy the gap in the minority-spin
band.Comment: 4 pages, 2 figures, new text, new titl
Effect of interfacial strain on spin injection and spin polarization of Co2CrAl/NaNbO3/Co2CrAl magnetic tunneling junction
First-principles calculations were carried out to investigate interfacial
strain effects on spin injection and spin polarization of a magnetic tunnel
junction consisting of half-metallic full-Heusler alloy Co2CrAl and
ferroelectric perovskite NaNbO3. Spin-dependent coherent tunneling was
calculated within the framework of non-equilibrium Green's function technique.
Both spin polarization and tunnel magnetoresistance (TMR) are affected by the
interfacial strain but their responses to compressive and tensile strains are
different. Spin polarization across the interface is fully preserved under a
compressive strain due to stronger coupling between interfacial atoms, whereas
a tensile strain significantly enhances interface states and lead to
substantial drops in spin polarization and TMR
Towards New Half-Metallic Systems: Zinc-Blende Compounds of Transition Elements with N, P, As, Sb, S, Se, and Te
We report systematic first-principles calculations for ordered zinc-blende
compounds of the transition metal elements V, Cr, Mn with the sp elements N, P,
As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb,
and MnAs. They show ferromagnetic half-metallic behavior for a wide range of
lattice constants. We discuss the origin and trends of half-metallicity,
present the calculated equilibrium lattice constants, and examine the
half-metallic behavior of their transition element terminated (001) surfaces.Comment: 2nd Version: lattice constants calculations added, text revise
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