505 research outputs found
Electronic Structure, Localization and Spin-State Transition in Cu-substituted FeSe: FeCuSe
We report density functional studies of the FeCuSe alloy done
using supercell and coherent potential approximation methods. Magnetic behavior
was investigated using the disordered local moment approach. We find that Cu
occurs in a nominal configuration and is highly disruptive to the
electronic structure of the Fe sheets. This would be consistent with a metal
insulator transition due to Anderson localization. We further find a strong
cross over from a weak moment itinerant system to a local moment magnet at . We associate this with the experimentally observed jump near
this concentration. Our results are consistent with the characterization of
this concentration dependent jump as a transition to a spin-glass
Properties of the quaternary half-metal-type Heusler alloy CoMnFeSi
This work reports on the bulk properties of the quaternary Heusler alloy
CoMnFeSi with the Fe concentration . All samples, which
were prepared by arc melting, exhibit long range order over the complete
range of Fe concentration. Structural and magnetic properties of
CoMnFeSi Heusler alloys were investigated by means of X-ray
diffraction, high and low temperature magnetometry, M{\"o\ss}bauer
spectroscopy, and differential scanning calorimetry. The electronic structure
was explored by means of high energy photo emission spectroscopy at about 8 keV
photon energy. This ensures true bulk sensitivity of the measurements. The
magnetization of the Fe doped Heusler alloys is in agreement with the values of
the magnetic moments expected for a Slater-Pauling like behavior of
half-metallic ferromagnets. The experimental findings are discussed on the hand
of self-consistent calculations of the electronic and magnetic structure. To
achieve good agreement with experiment, the calculations indicate that on-site
electron-electron correlation must be taken into account, even at low Fe
concentration. The present investigation focuses on searching for the
quaternary compound where the half-metallic behavior is stable against outside
influences. Overall, the results suggest that the best candidate may be found
at an iron concentration of about 50%.Comment: 26 pages, 9 figures Phys. Rev. B accepte
Electron correlations in CoMnFeSi Heusler compounds
This study presents the effect of local electronic correlations on the
Heusler compounds CoMnFeSi as a function of the concentration
. The analysis has been performed by means of first-principles
band-structure calculations based on the local approximation to spin-density
functional theory (LSDA). Correlation effects are treated in terms of the
Dynamical Mean-Field Theory (DMFT) and the LSDA+U approach. The formalism is
implemented within the Korringa-Kohn-Rostoker (KKR) Green's function method.
In good agreement with the available experimental data the magnetic and
spectroscopic properties of the compound are explained in terms of strong
electronic correlations. In addition the correlation effects have been analysed
separately with respect to their static or dynamical origin. To achieve a
quantitative description of the electronic structure of
CoMnFeSi both static and dynamic correlations must be treated
on equal footing.Comment: 12 pages, 5 figure
Substituting the main group element in cobalt - iron based Heusler alloys: CoFeAlSi
This work reports about electronic structure calculations for the Heusler
compound CoFeAlSi. Particular emphasis was put on the role of
the main group element in this compound. The substitution of Al by Si leads to
an increase of the number of valence electrons with increasing Si content and
may be seen as electron-doping. Self-consistent electronic structure
calculations were performed to investigate the consequences of the electron
doping for the magnetic properties. The series CoFeAlSi is
found to exhibit half-metallic ferromagnetism and the magnetic moment follows
the Slater-Pauling rule. It is shown that the electron-doping stabilises the
gap in the minority states for .Comment: J. Phys. D (accepted
Modal Interface Automata
De Alfaro and Henzinger's Interface Automata (IA) and Nyman et al.'s recent
combination IOMTS of IA and Larsen's Modal Transition Systems (MTS) are
established frameworks for specifying interfaces of system components. However,
neither IA nor IOMTS consider conjunction that is needed in practice when a
component shall satisfy multiple interfaces, while Larsen's MTS-conjunction is
not closed and Bene\v{s} et al.'s conjunction on disjunctive MTS does not treat
internal transitions. In addition, IOMTS-parallel composition exhibits a
compositionality defect. This article defines conjunction (and also
disjunction) on IA and disjunctive MTS and proves the operators to be
'correct', i.e., the greatest lower bounds (least upper bounds) wrt. IA- and
resp. MTS-refinement. As its main contribution, a novel interface theory called
Modal Interface Automata (MIA) is introduced: MIA is a rich subset of IOMTS
featuring explicit output-must-transitions while input-transitions are always
allowed implicitly, is equipped with compositional parallel, conjunction and
disjunction operators, and allows a simpler embedding of IA than Nyman's. Thus,
it fixes the shortcomings of related work, without restricting designers to
deterministic interfaces as Raclet et al.'s modal interface theory does.Comment: 28 page
Correlation in the transition metal based Heusler compounds CoMnSi and CoFeSi
Half-metallic ferromagnets like the full Heusler compounds with formula
XYZ are supposed to show an integer value of the spin magnetic moment.
Calculations reveal in certain cases of X = Co based compounds non-integer
values, in contrast to experiments. In order to explain deviations of the
magnetic moment calculated for such compounds, the dependency of the electronic
structure on the lattice parameter was studied theoretically. In local density
approximation (LDA), the minimum total energy of CoFeSi is found for the
experimental lattice parameter, but the calculated magnetic moment is about 12%
too low. Half-metallic ferromagnetism and a magnetic moment equal to the
experimental value of are found, however, only after increasing the
lattice parameter by more than 6%.
To overcome this discrepancy, the LDA scheme was used to respect on-site
electron correlation in the calculations. Those calculations revealed for
CoFeSi that an effective Coulomb-exchange interaction in the
range of about 2eV to 5eV leads to half-metallic ferromagnetism and the
measured, integer magnetic moment at the measured lattice parameter. Finally,
it is shown in the case of CoMnSi that correlation may also serve to
destroy the half-metallic behavior if it becomes too strong (for CoMnSi
above 2eV and for CoFeSi above 5eV). These findings indicate that on-site
correlation may play an important role in the description of Heusler compounds
with localized moments.Comment: submitted to Phys. Rev.
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