321 research outputs found
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
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
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
Interface properties of the NiMnSb/InP and NiMnSb/GaAs contacts
We study the electronic and magnetic properties of the interfaces between the
half-metallic Heusler alloy NiMnSb and the binary semiconductors InP and GaAs
using two different state-of-the-art full-potential \textit{ab-initio}
electronic structure methods. Although in the case of most NiMnSb/InP(001)
contacts the half-metallicity is lost, it is possible to keep a high degree of
spin-polarization when the interface is made up by Ni and P layers. In the case
of the GaAs semiconductor the larger hybridization between the Ni- and
As- orbitals with respect to the hybridization between the Ni- and P-
orbitals destroys this polarization. The (111) interfaces present strong
interface states but also in this case there are few interfaces presenting a
high spin-polarization at the Fermi level which can reach values up to 74%.Comment: 9 pages, 9 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
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
The effect of the spin-orbit interaction on the band gap of half-metals
The spin-orbit interaction can cause a nonvanishing density of states (DOS)
within the minority-spin band gap of half-metals around the Fermi level. We
examine the magnitude of the effect in Heusler alloys, zinc-blende half metals
and diluted magnetic semiconductors, using first-principles calculations. We
find that the ratio of spin-down to spin-up DOS at the Fermi level can range
from below 1% (e.g. 0.5% for NiMnSb) over several percents (4.2% for (Ga,Mn)As)
to 13% for MnBi.Comment: 5 pages, 3 figure
Introduction to half-metallic Heusler alloys: Electronic Structure and Magnetic Properties
Intermetallic Heusler alloys are amongst the most attractive half-metallic
systems due to the high Curie temperatures and the structural similarity to the
binary semiconductors. In this review we present an overview of the basic
electronic and magnetic properties of both Heusler families: the so-called
half-Heusler alloys like NiMnSb and the the full-Heusler alloys like
CoMnGe. \textit{Ab-initio} results suggest that both the electronic and
magnetic properties in these compounds are intrinsically related to the
appearance of the minority-spin gap. The total spin magnetic moment
scales linearly with the number of the valence electrons , such that
for the full-Heusler and for the half-Heusler alloys,
thus opening the way to engineer new half-metallic alloys with the desired
magnetic properties.Comment: 28 pages, submitted for a special issue of 'Journal of Physics D:
Applied Physics' on Heusler alloy
Appearance of Half-Metallicity in the Quaternary Heusler Alloys
I report systematic first-principle calculations of the quaternary Heusler
alloys like Co[CrMn]Al, CoMn[AlSn] and
[FeCo]MnAl. I show that when the two limiting cases (x=0 or 1)
correspond to a half-metallic compound, so do the intermediate cases. Moreover
the total spin moment in scales linearly with the total number of
valence electrons (and thus with the concentration ) following the
relation , independently of the origin of the extra valence
electrons, confirming the Slater-Pauling behavior of the normal Heusler alloys.
Finally I discuss in all cases the trends in the atomic projected DOSs and in
the atomic spin moments.Comment: 4 pages, 3 figures, 2 Table
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