1,290 research outputs found
Intrinsic spin Hall effect in platinum metal
Spin Hall effect in metallic Pt is studied with first-principles relativistic
band calculations. It is found that intrinsic spin Hall conductivity (SHC) is
as large as at low temperature, and
decreases down to at room
temperature. It is due to the resonant contribution from the spin-orbit
splitting of the doubly degenerated -bands at high-symmetry and
points near the Fermi level. By modeling these near degeneracies by effective
Hamiltonian, we show that SHC has a peak near the Fermi energy and that the
vertex correction due to impurity scattering vanishes. We therefore argue that
the large spin Hall effect observed experimentally in platinum is of intrinsic
nature.Comment: Accepted for publication in Phys. Rev. Let
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
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
Cd-vacancy and Cd-interstitial complexes in Si and Ge
The electrical field gradient (EFG), measured e.g. in perturbed angular
correlation (PAC) experiments, gives particularly useful information about the
interaction of probe atoms like 111In / 111Cd with other defects. The
interpretation of the EFG is, however, a difficult task. This paper aims at
understanding the interaction of Cd impurities with vacancies and interstitials
in Si and Ge, which represents a controversial issue. We apply two
complementary ab initio methods in the framework of density functional theory
(DFT), (i) the all electron Korringa-Kohn-Rostoker (KKR) Greenfunction method
and (ii) the Pseudopotential-Plane-Wave (PPW) method, to search for the correct
local geometry. Surprisingly we find that both in Si and Ge the substitutional
Cd-vacancy complex is unstable and relaxes to a split-vacancy complex with the
Cd on the bond-center site. This complex has a very small EFG, allowing a
unique assignment of the small measured EFGs of 54MHz in Ge and 28MHz in Si.
Also, for the Cd-selfinterstitial complex we obtain a highly symmetrical split
configuration with large EFGs, being in reasonable agreement with experiments
Lattice vibrations and structural instability in Cesium near the cubic to tetragonal transition
Under pressure cesium undergoes a transition from a high-pressure fcc phase
(Cs-II) to a collapsed fcc phase (Cs-III) near 4.2GPa. At 4.4GPa there follows
a transition to the tetragonal Cs-IV phase. In order to investigate the lattice
vibrations in the fcc phase and seek a possible dynamical instability of the
lattice, the phonon spectra of fcc-Cs at volumes near the III-IV transition are
calculated using Savrasov's density functional linear-response LMTO method.
Compared with quasiharmonic model calculations including non-central
interatomic forces up to second neighbours, at the volume (
is the experimental volume of bcc-Cs with =6.048{\AA}), the
linear-response calculations show soft intermediate wavelength
phonons. Similar softening is also observed for
short wavelength and phonons and intermediate
wavelength phonons. The Born-von K\'{a}rm\'{a}n analysis of
dispersion curves indicates that the interplanar force constants exhibit
oscillating behaviours against plane spacing and the large softening of
intermediate wavelength phonons results from a
negative (110)-interplanar force-constant . The frequencies of the
phonons with around 1/3 become imaginary
and the fcc structure becomes dynamically unstable for volumes below .
It is suggested that superstructures corresponding to the
soft mode should be present as a precursor of tetragonal Cs-IV structure.Comment: 12 pages, 5 figure
First-principles study of vibrational and dielectric properties of {\beta}-Si3N4
First-principles calculations have been conducted to study the structural,
vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the
zone-center optical-mode frequencies (including LO-TO splittings), Born
effective charge tensors for each atom, dielectric constants, using density
functional perturbation theory, are reported. The fully relaxed structural
parameters are found to be in good agreement with experimental data. All optic
modes are identified and agreement of theory with experiment is excellent. The
static dielectric tensor is decomposed into contributions arising from
individual infrared-active phonon modes. It is found that high-frequency modes
mainly contribute to the lattice dielectric constant.Comment: 15pages, 1 figure, 5 table
Vacancy complexes with oversized impurities in Si and Ge
In this paper we examine the electronic and geometrical structure of
impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si
the pairing of Sn with the vacancy produces a complex with the Sn-atom at the
bond center and the vacancy split into two half vacancies on the neighboring
sites. Within the framework of density-functional theory we use two
complementary ab initio methods, the pseudopotential plane wave (PPW) method
and the all-electron Kohn-Korringa-Rostoker (KKR) method, to investigate the
structure of vacancy complexes with 11 different sp-impurities. For the case of
Sn in Si, we confirm the split configuration and obtain good agreement with EPR
data of Watkins. In general we find that all impurities of the 5sp and 6sp
series in Si and Ge prefer the split-vacancy configuration, with an energy gain
of 0.5 to 1 eV compared to the substitutional complex. On the other hand,
impurities of the 3sp and 4sp series form a (slightly distorted) substitutional
complex. Al impurities show an exception from this rule, forming a split
complex in Si and a strongly distorted substitutional complex in Ge. We find a
strong correlation of these data with the size of the isolated impurities,
being defined via the lattice relaxations of the nearest neighbors.Comment: 8 pages, 4 bw figure
Tilt-angle landscapes and temperature dependence of the conductance in biphenyl-dithiol single-molecule junctions
Using a density-functional-based transport method we study the conduction
properties of several biphenyl-derived dithiol (BPDDT) molecules wired to gold
electrodes. The BPDDT molecules differ in their side groups, which control the
degree of conjugation of the pi-electron system. We have analyzed the
dependence of the low-bias zero-temperature conductance on the tilt angle phi
between the two phenyl ring units, and find that it follows closely a
cos^2(phi) law, as expected from an effective pi-orbital coupling model. We
show that the tilting of the phenyl rings results in a decrease of the
zero-temperature conductance by roughly two orders of magnitude, when going
from a planar conformation to a configuration in which the rings are
perpendicular. In addition we demonstrate that the side groups, apart from
determining phi, have no influence on the conductance. All this is in agreement
with the recent experiment by Venkataraman et al. [Nature 442, 904 (2006)].
Finally, we study the temperature dependence of both the conductance and its
fluctuations and find qualitative differences between the examined molecules.
In this analysis we consider two contributions to the temperature behavior, one
coming from the Fermi functions and the other one from a thermal average over
different contact configurations. We illustrate that the fluctuations of the
conductance due to temperature-induced changes in the geometric structure of
the molecule can be reduced by an appropriate design.Comment: 9 pages, 6 figures; submitted to Phys. Rev.
Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15
atoms) at various temperature regimes, were studied using ab-initio molecular
dynamics simulations and experimentally. The calculated PES spectra, obtained
via shifting of the simulated electronic densities of states by the
self-consistently determined values of the asymptotic exchange-correlation
potential, agree well with the measured ones, allowing reliable structural
assignments and theoretical estimation of the clusters' temperatures.Comment: RevTex, 3 gif figures. Scheduled for Oct 15, 1999, issue of Phys.
Rev. B as Rapid Communicatio
Strong correlation effects of the Re 5 electrons on the metal-insulator transition in CaFeReO
We have investigated the electronic structure of polycrystalline
CaFeReO using photoemission spectroscopy and band-structure
calculations within the local-density approximation+ (LDA+) scheme. In
valence-band photoemission spectra, a double-peak structure which is
characteristic of the metallic double perovskite series has been observed near
the Fermi level (), although it is less distinct compared to the
SrFeMoO case. The leading near- structure has a very weak
spectral weight at above the metal-insulator transition (MIT)
temperature of 140 K, and it loses the weight
below , forming a small energy gap.
To reproduce this small energy gap in the calculation, we require a very
large effective () for Re (4 eV) in addition to a relatively
large for Fe (4 eV). Although the most of the experimental
features can be interpreted with the help of the band theory, the overall
agreement between the theory and the experiment was not satisfactory. We
demonstrate that the effective transfer integral between Fe and Re is actually
smaller than that between Fe and Mo in CaFeMoO, which can explain both
MIT and very high ferrimagnetic transition temperature.Comment: 7 pages text, 5 figures, to be pulished in Phys. Rev.
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