322 research outputs found
Optimizing Tc in the (Mn,Cr,Ga)As and (Mn,Ga)(As,P) Ternary Alloys
We explore two possible ways to enhance the critical temperature in the
dilute magnetic semiconductor MnGaAs. Within the context of
the double-exchange and RKKY pictures, the ternary alloys
MnCrGaAs and MnGaAsP
might be expected to have higher than the pseudobinary
MnGaAs. To test whether the expectations from model pictures
are confirmed, we employ linear response theory within the local-density
approximation to search for theoretically higher critical temperatures in these
ternary alloys. Our results show that neither co-doping Mn with Cr, nor
alloying As with P improves . Alloying with Cr is found to be deleterious
to the . MnGaAsP shows almost linear
dependence of on .Comment: 10 pages, 5 figure
Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
We apply the quasi-particle self-consistent GW (QSGW) approximation to some
of the iron pnictide and chalcogenide superconductors. We compute Fermi
surfaces and density of states, and find excellent agreement with experiment,
substantially improving over standard band-structure methods. Analyzing the
QSGW self-energy we discuss non-local and dynamic contributions to effective
masses. We present evidence that the two contributions are mostly separable,
since the quasi-particle weight is found to be essentially independent of
momentum. The main effect of non locality is captured by the static but
non-local QSGW effective potential. Moreover, these non-local self-energy
corrections, absent in e.g. dynamical mean field theory (DMFT), can be
relatively large. We show, on the other hand, that QSGW only partially accounts
for dynamic renormalizations at low energies. These findings suggest that QSGW
combined with DMFT will capture most of the many-body physics in the iron
pnictides and chalcogenides.Comment: 4+ pages, 3 figure
Theory of spin loss at metallic interfaces
Interfacial spin-flip scattering plays an important role in magnetoelectronic
devices. Spin loss at metallic interfaces is usually quantified by matching the
magnetoresistance data for multilayers to the Valet-Fert model, while treating
each interface as a fictitious bulk layer whose thickness is times the
spin-diffusion length. By employing the properly generalized circuit theory and
the scattering matrix approaches, we derive the relation of the parameter
to the spin-flip transmission and reflection probabilities at an
individual interface. It is found that is proportional to the square
root of the probability of spin-flip scattering. We calculate the spin-flip
transmission probability for flat and rough Cu/Pd interfaces using the
Landauer-B\"uttiker method based on the first-principles electronic structure
and find in reasonable agreement with experiment.Comment: 5 pages + supplementary material, 3 figures, version accepted in
Phys. Rev. Let
Ab initio transport calculations: from normal to superconducting current
Applying the Bogoliubov-de Gennes equations with density-functional theory,
it is possible to formulate first-principles description of current-phase
relationships in superconducting/normal (magnetic)/superconducting trilayers.
Such structures are the basis for the superconducting analog of
Magnetoresistive random access memory devices (JMRAM). In a recent paper [1] we
presented results from the first attempt to formulate such a theory, applied to
the Nb/Ni/Nb trilayers. In the present work we provide computational details,
explaining how to construct key ingredient (scattering matrices ) in a
framework of linear muffin-tin orbitals (LMTO).Comment: Proceeding for the Spintronics XVI - SPIE 2023 conferenc
Quasiparticle Self-Consistent GW Theory
In past decades the scientific community has been looking for a reliable
first-principles method to predict the electronic structure of solids with high
accuracy. Here we present an approach which we call the quasiparticle
self-consistent GW approximation (QpscGW). It is based on a kind of
self-consistent perturbation theory, where the self-consistency is constructed
to minimize the perturbation. We apply it to selections from different classes
of materials, including alkali metals, semiconductors, wide band gap
insulators, transition metals, transition metal oxides, magnetic insulators,
and rare earth compounds. Apart some mild exceptions, the properties are very
well described, particularly in weakly correlated cases. Self-consistency
dramatically improves agreement with experiment, and is sometimes essential.
Discrepancies with experiment are systematic, and can be explained in terms of
approximations made.Comment: 12 pages, 3 figure
Role of Disorder in Mn:GaAs, Cr:GaAs, and Cr:GaN
We present calculations of magnetic exchange interactions and critical
temperature T_c in Mn:GaAs, Cr:GaAs and Cr:GaN. The local spin density
approximation is combined with a linear-response technique to map the magnetic
energy onto a Heisenberg hamiltonion, but no significant further approximations
are made. Special quasi-random structures in large unit cells are used to
accurately model the disorder. T_c is computed using both a spin-dynamics
approach and the cluster variation method developed for the classical
Heisenberg model.
We show the following: (i) configurational disorder results in large
dispersions in the pairwise exchange interactions; (ii) the disorder strongly
reduces T_c; (iii) clustering in the magnetic atoms, whose tendency is
predicted from total-energy considerations, further reduces T_c. Additionally
the exchange interactions J(R) are found to decay exponentially with distance
R^3 on average; and the mean-field approximation is found to be a very poor
predictor of T_c, particularly when J(R) decays rapidly. Finally the effect of
spin-orbit coupling on T_c is considered. With all these factors taken into
account, T_c is reasonably predicted by the local spin-density approximation in
MnGaAs without the need to invoke compensation by donor impurities.Comment: 10 pages, 3 figure
First-principles analysis of spin-disorder resistivity of Fe and Ni
Spin-disorder resistivity of Fe and Ni and its temperature dependence are
analyzed using noncollinear density functional calculations within the
supercell method. Different models of thermal spin disorder are considered,
including the mean-field approximation and the nearest-neighbor Heisenberg
model. Spin-disorder resistivity is found to depend weakly on magnetic
short-range order. If the local moments are kept frozen at their
zero-temperature values, very good agreement with experiment is obtained for
Fe, but for Ni the resistivity at elevated temperatures is significantly
overestimated. Agreement with experiment for Fe is improved if the local
moments are iterated to self-consistency. The overestimation of the resistivity
for paramagnetic Ni is attributed to the reduction of the local moments down to
0.35 Bohr magnetons. Overall, the results suggest that low-energy spin
fluctuations in Fe and Ni are better viewed as classical rotations of local
moments rather than quantized spin fluctuations that would require an (S+1)/S
correction.Comment: 10 pages (RevTeX), 6 eps figure
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