6,307 research outputs found
Ferromagnetic materials in the zinc-blende structure
New materials are currently sought for use in spintronics applications.
Ferromagnetic materials with half metallic properties are valuable in this
respect. Here we present the electronic structure and magnetic properties of
binary compounds consisting of 3d transition metals and group V elements viz.
P, Sb and As in the zinc-blende structure. We demonstrate that compounds of V,
Cr and Mn show half metallic behavior for appropriate lattice constants.
By comparing the total energies in the ferromagnetic and antiferromagnetic
structures, we have ascertained that the ferromagnetic phase is stable over the
antiferromagnetic one. Of the different compounds studied, the Cr based systems
exhibit the strongest interatomic exchange interactions, and are hence
predicted to have the highest critical temperatures. Also, we predict that VAs
under certain growth conditions should be a semiconducting ferromagnet.
Moreover, critical temperatures of selected half metallic compounds have been
estimated from mean field theory and Monte Carlo simulations using parameters
obtained from a {\it ab-initio} non-collinear, tight binding linearized
muffin-tin orbital method. From a simple model, we calculate the reflectance
from an ideal MnAs/InAs interface considering the band structures of MnAs and
InAs. Finally we present results on the relative stabilities of MnAs and CrSb
compounds in the NiAs and zinc-blende structures, and suggest a parameter space
in substrate lattice spacings for when the zinc-blende structure is expected to
be stable.Comment: 7 pages, 6 figure
Atomistic spin dynamics of the CuMn spin glass alloy
We demonstrate the use of Langevin spin dynamics for studying dynamical
properties of an archetypical spin glass system. Simulations are performed on
CuMn (20% Mn) where we study the relaxation that follows a sudden quench of the
system to the low temperature phase. The system is modeled by a Heisenberg
Hamiltonian where the Heisenberg interaction parameters are calculated by means
of first-principles density functional theory. Simulations are performed by
numerically solving the Langevin equations of motion for the atomic spins. It
is shown that dynamics is governed, to a large degree, by the damping parameter
in the equations of motion and the system size. For large damping and large
system sizes we observe the typical aging regime.Comment: 18 pages, 9 figure
Dynamics of diluted magnetic semiconductors from atomistic spin dynamics simulations: Mn doped GaAs as a case study
The dynamical behavior of the magnetism of diluted magnetic semiconductors
(DMS) has been investigated by means of atomistic spin dynamics simulations.
The conclusions drawn from the study are argued to be general for DMS systems
in the low concentration limit, although all simulations are done for 5%
Mn-doped GaAs with various concentrations of As antisite defects. The
magnetization curve, , and the Curie temperature have been
calculated, and are found to be in good correspondence to results from Monte
Carlo simulations and experiments. Furthermore, equilibrium and non-equilibrium
behavior of the magnetic pair correlation function have been extracted. The
dynamics of DMS systems reveals a substantial short ranged magnetic order even
at temperatures at or above the ordering temperature, with a non-vanishing pair
correlation function extending up to several atomic shells. For the high As
antisite concentrations the simulations show a short ranged anti-ferromagnetic
coupling, and a weakened long ranged ferromagnetic coupling. For sufficiently
large concentrations we do not observe any long ranged ferromagnetic
correlation. A typical dynamical response shows that starting from a random
orientation of moments, the spin-correlation develops very fast ( 1ps)
extending up to 15 atomic shells. Above 10 ps in the simulations, the
pair correlation is observed to extend over some 40 atomic shells. The
autocorrelation function has been calculated and compared with ferromagnets
like bcc Fe and spin-glass materials. We find no evidence in our simulations
for a spin-glass behaviour, for any concentration of As antisites. Instead the
magnetic response is better described as slow dynamics, at least when compared
to that of a regular ferromagnet like bcc Fe.Comment: 24 pages, 15 figure
Simulation of a spin-wave instability from atomistic spin dynamics
We study the spin dynamics of a Heisenberg model at finite temperature in the
presence of an external field or a uniaxial anisotropy. For the case of the
uniaxial anisotropy our simulations show that the macro moment picture breaks
down. An effect which we refer to as a spin-wave instability (SWI) results in a
non-dissipative Bloch-Bloembergen type relaxation of the macro moment where the
size of the macro moment changes, and can even be made to disappear. This
relaxation mechanism is studied in detail by means of atomistic spin dynamics
simulations.Comment: 8 pages, 12 figures, submitted to PR
Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe
By means of first principles calculations we investigate the nature of
exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the
basic electronic structure reveals a drastic difference between the
orbitals of and symmetries. The latter ones define the shape of
the Fermi surface, while the former ones form weakly-interacting impurity
levels. We demonstrate that, as a result of this, in Fe the orbitals
participate in exchange interactions, which are only weakly dependent on the
configuration of the spin moments and thus can be classified as
Heisenberg-like. These couplings are shown to be driven by Fermi surface
nesting. In contrast, for the states the Heisenberg picture breaks down,
since the corresponding contribution to the exchange interactions is shown to
strongly depend on the reference state they are extracted from. Our analysis of
the nearest-neighbour coupling indicates that the interactions among
states are mainly proportional to the corresponding hopping integral and thus
can be attributed to be of double-exchange origin.Comment: 5 pages, 4 figure
A method for atomistic spin dynamics simulations: implementation and examples
We present a method for performing atomistic spin dynamic simulations. A
comprehensive summary of all pertinent details for performing the simulations
such as equations of motions, models for including temperature, methods of
extracting data and numerical schemes for performing the simulations is given.
The method can be applied in a first principles mode, where all interatomic
exchange is calculated self-consistently, or it can be applied with frozen
parameters estimated from experiments or calculated for a fixed
spin-configuration. Areas of potential applications to different magnetic
questions are also discussed. The method is finally applied to one situation
where the macrospin model breaks down; magnetic switching in ultra strong
fields.Comment: 14 pages, 19 figure
Modification of the standard model for the lanthanides
We show that incorporation of strong electron correlations into the Kohn-Sham
scheme of band structure calculations leads to a modification of the standard
model of the lanthanides and that this procedure removes the existing
discrepancy between theory and experiment concerning the ground state
properties. Within the picture suggested, part of the upper Hubbard -band is
occupied due to conduction band--mixing interaction (that is renormalized
due to correlations) and this contributes to the cohesive energy of the
crystal. The lower Hubbard band has zero width and describes fermionic
excitations in the shell of localized -s. Fully self-consistent calculations
(with respect to both charge density and many-electron population numbers of
the -shell) of the equilibrium volume and the bulk modulus of selected
lanthanides have been performed and a good agreement is obtained.Comment: 1 fi
- …