51 research outputs found
Stability and electronic structure of the complex KPtCl structure-type hydrides
The stability and bonding of the ternary complex KPtCl structure
hydrides is discussed using first principles density functional calculations.
The cohesion is dominated by ionic contributions, but ligand field effects are
important, and are responsible for the 18-electron rule. Similarities to oxides
are discussed in terms of the electronic structure. However, phonon
calculations for SrRuH also show differences, particularly in the
polarizability of the RuH octahedra. Nevertheless, the yet to be made
compounds PbRuH and BeFeH are possible ferroelectrics. The
electronic structure and magnetic properties of the decomposition product,
FeBe are reported. Implications of the results for H storage are discussed
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
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
Spin-orbit splitting of image states
We quantify the effect of the spin-orbit interaction on the Rydberg-like
series of image state electrons at the (111) and (001) surface of Ir, Pt and
Au. Using relativistic multiple-scattering methods we find Rashba-like
dispersions with Delta E(K)=gamma K with values of gamma for n=1 states in the
range 38-88 meV Angstrom. Extending the phase-accumulation model to include
spin-orbit scattering we find that the splittings vary like 1/(n+a)^3 where a
is the quantum defect and that they are related to the probability of spin-flip
scattering at the surface. The splittings should be observable experimentally
being larger in magnitude than some exchange-splittings that have been resolved
by inverse photoemission, and are comparable to linewidths from inelastic
lifetimes.Comment: 10 pages, 4 figure
An embedding scheme for the Dirac equation
An embedding scheme is developed for the Dirac Hamiltonian H. Dividing space
into regions I and II separated by surface S, an expression is derived for the
expectation value of H which makes explicit reference to a trial function
defined in I alone, with all details of region II replaced by an effective
potential acting on S and which is related to the Green function of region II.
Stationary solutions provide approximations to the eigenstates of H within I.
The Green function for the embedded Hamiltonian is equal to the Green function
for the entire system in region I. Application of the method is illustrated for
the problem of a hydrogen atom in a spherical cavity and an Au(001)/Ag/Au(001)
sandwich structure using basis sets that satisfy kinetic balance.Comment: 16 pages, 5 figure
Magnons in real materials from density-functional theory
We present an implementation of the adiabatic spin-wave dynamics of Niu and
Kleinman. This technique allows to decouple the spin and charge excitations of
a many-electron system using a generalization of the adiabatic approximation.
The only input for the spin-wave equations of motion are the energies and Berry
curvatures of many-electron states describing frozen spin spirals. The latter
are computed using a newly developed technique based on constrained
density-functional theory, within the local spin density approximation and the
pseudo-potential plane-wave method. Calculations for iron show an excellent
agreement with experiments.Comment: 1 LaTeX file and 1 postscript figur
Electronic Structure of Sr_2FeMoO_6
We have analysed the unusual electronic structure of Sr_2FeMoO_6 combining
ab-initio and model Hamiltonian approaches. Our results indicate that there are
strong enhancements of the intraatomic exchange strength at the Mo site as well
as the antiferromagnetic coupling strength between Fe and Mo sites. We discuss
the possibility of a negative effective Coulomb correlation strength (U_{eff})
at the Mo site due to these renormalised interaction strengths.Comment: To appear in Phys. Rev. Let
Linear Response Calculations of Spin Fluctuations
A variational formulation of the time--dependent linear response based on the
Sternheimer method is developed in order to make practical ab initio
calculations of dynamical spin susceptibilities of solids. Using gradient
density functional and a muffin-tin-orbital representation, the efficiency of
the approach is demonstrated by applications to selected magnetic and strongly
paramagnetic metals. The results are found to be consistent with experiment and
are compared with previous theoretical calculations.Comment: 11 pages, RevTex; 3 Figures, postscript, high-resolution printing
(~1200dpi) is desire
Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni
We calculate magnetic anisotropy energy of Fe and Ni by taking into account
the effects of strong electronic correlations, spin-orbit coupling, and
non-collinearity of intra-atomic magnetization. The LDA+U method is used and
its equivalence to dynamical mean-field theory in the static limit is
emphasized. Both experimental magnitude of MAE and direction of magnetization
are predicted correctly near U=4 eV for Ni and U=3.5 eV for Fe. Correlations
modify one-electron spectra which are now in better agreement with experiments.Comment: 4 pages, 2 figure
One-dimensional dynamics of the d-electrons in -NaVO
We have studied the electronic properties of the ladder compound
-NaVO, adopting a joint experimental and theoretical
approach. The momentum-dependent loss function was measured using electron
energy-loss spectroscopy in transmission. The optical conductivity derived from
the loss function by a Kramers-Kronig analysis agrees well with our results
from LSDA+U band-structure calculations upon application of an
antiferromagnetic alignment of the V~3 spins along the legs and an
on-site Coulomb interaction U of between 2 and 3 eV. The decomposition of the
calculated optical conductivity into contributions from transitions between
selected energy regions of the DOS reveals the origin of the observed
anisotropy of the optical conductivity. In addition, we have investigated the
plasmon excitations related to transitions between the vanadium states within
an effective 16 site vanadium cluster model. Good agreement between the
theoretical and experimental loss function was obtained using the hopping
parameters derived from the tight binding fit to the band-structure and
moderate Coulomb interactions between the electrons within the ab plane.Comment: 23 pages, 8 figures; submitted to PR
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