57 research outputs found
Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds
In this work, we perform first principles DFT calculations to investigate the
interplay between magnetic and structural properties in Ni2MnGa. We demonstrate
that the relative stability of austenite (cubic) and non-modulated martensite
(tetragonal) phases depends critically on the magnetic interactions between Mn
atoms. While standard approximate DFT functionals stabilize the latter phase, a
more accurate treatment of electronic localization and magnetism, obtained with
DFT+U, suppresses the non-modulated tetragonal structure for the stoichiometric
compound, in better agreement with the experiments. We show that the Anderson
impurity model, with Mn atoms treated as magnetic impurities, can explain this
observation and that the fine balance between super-exchange RKKY type
interactions mediated by Ni d and Ga p orbitals determines the equilibrium
structure of the crystal. The Anderson model is also demonstrated to capture
the effect of the number of valence electrons per unit cell on the structural
properties, often used as an empirical parameter to tune the behavior of
Ni2MnGa based alloys. Finally, we show that off-stoichiometric compositions
with excess Mn promote transitions to a non-modulated tetragonal structure, in
agreement with experiments.Comment: 16 pages, 25 figure
Correlation effects in total energy of transition metals and related properties
We present an accurate implementation of total energy calculations into the
local density approximation plus dynamical mean-field theory (LDA+DMFT) method.
The electronic structure problem is solved through the full potential linear
Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a
perturbative solver for the effective impurity suitable for moderately
correlated systems. We have tested the method in detail for the case of Ni and
investigated the sensitivity of the results to the computational scheme and to
the complete self-consistency. It is demonstrated that the LDA+DMFT method can
resolve a long-standing controversy between the LDA/GGA density functional
approach and experiment for equilibrium lattice constant and bulk modulus of
Mn.Comment: 14 pages, 5 figure
Tunable Multifunctional Topological Insulators in Ternary Heusler Compounds
Recently the Quantum Spin Hall effect (QSH) was theoretically predicted and
experimentally realized in a quantum wells based on binary semiconductor
HgTe[1-3]. QSH state and topological insulators are the new states of quantum
matter interesting both for fundamental condensed matter physics and material
science[1-11]. Many of Heusler compounds with C1b structure are ternary
semiconductors which are structurally and electronically related to the binary
semiconductors. The diversity of Heusler materials opens wide possibilities for
tuning the band gap and setting the desired band inversion by choosing
compounds with appropriate hybridization strength (by lattice parameter) and
the magnitude of spin-orbit coupling (by the atomic charge). Based on the
first-principle calculations we demonstrate that around fifty Heusler compounds
show the band inversion similar to HgTe. The topological state in these
zero-gap semiconductors can be created by applying strain or by designing an
appropriate quantum well structure, similar to the case of HgTe. Many of these
ternary zero-gap semiconductors (LnAuPb, LnPdBi, LnPtSb and LnPtBi) contain the
rare earth element Ln which can realize additional properties ranging from
superconductivity (e. g. LaPtBi[12]) to magnetism (e. g. GdPtBi[13]) and
heavy-fermion behavior (e. g. YbPtBi[14]). These properties can open new
research directions in realizing the quantized anomalous Hall effect and
topological superconductors.Comment: 20 pages, 5 figure
Rapid Surface Oxidation as a Source of Surface Degradation Factor for Bi2Se3
Bi2Se3 is a topological insulator with metallic surface states residing in a
large bulk bandgap. It is believed that Bi2Se3 gets additional n-type doping
after exposure to atmosphere, thereby reducing the relative contribution of
surface states in total conductivity. In this letter, transport measurements on
Bi2Se3 nanoribbons provide additional evidence of such environmental doping
process. Systematic surface composition analyses by X-ray photoelectron
spectroscopy reveal fast formation and continuous growth of native oxide on
Bi2Se3 under ambient conditions. In addition to n-type doping at the surface,
such surface oxidation is likely the material origin of the degradation of
topological surface states. Appropriate surface passivation or encapsulation
may be required to probe topological surface states of Bi2Se3 by transport
measurements
Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111)
Halfmetal-semiconductor interfaces are crucial for hybrid spintronic devices. Atomically sharp interfaces with high spin polarisation are required for efficient spin injection. In this work we show that thin film of half-metallic full Heusler alloy Co2FeSi0.5Al0.5 with uniform thickness and B2 ordering can form structurally abrupt interface with Ge(111). Atomic resolution energy dispersive X-ray spectroscopy reveals that there is a small outdiffusion of Ge into specific atomic planes of the Co2FeSi0.5Al0.5 film, limited to a very narrow 1 nm interface region. First-principles calculations show that this selective outdiffusion along the Fe-Si/Al atomic planes does not change the magnetic moment of the film up to the very interface. Polarized neutron reflectivity, x-ray reflectivity and aberration-corrected electron microscopy confirm that this interface is both magnetically and structurally abrupt. Finally, using first-principles calculations we show that this experimentally realised interface structure, terminated by Co-Ge bonds, preserves the high spin polarization at the Co2FeSi0.5Al0.5/Ge interface, hence can be used as a model to study spin injection from half-metals into semiconductors
Dynamical mean-field approach to materials with strong electronic correlations
We review recent results on the properties of materials with correlated
electrons obtained within the LDA+DMFT approach, a combination of a
conventional band structure approach based on the local density approximation
(LDA) and the dynamical mean-field theory (DMFT). The application to four
outstanding problems in this field is discussed: (i) we compute the full
valence band structure of the charge-transfer insulator NiO by explicitly
including the p-d hybridization, (ii) we explain the origin for the
simultaneously occuring metal-insulator transition and collapse of the magnetic
moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of
plane-wave pseudopotentials which allows us to compute the orbital order and
cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a
general explanation for the appearance of kinks in the effective dispersion of
correlated electrons in systems with a pronounced three-peak spectral function
without having to resort to the coupling of electrons to bosonic excitations.
These results provide a considerable progress in the fully microscopic
investigations of correlated electron materials.Comment: 24 pages, 14 figures, final version, submitted to Eur. Phys. J. for
publication in the Special Topics volume "Cooperative Phenomena in Solids:
Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom
Increased exposure to acute thermal stress is associated with a non-linear increase in recombination frequency and an independent linear decrease in fitness in Drosophila
Influence of correlation effects on the magneto-optical properties of the half-metallic ferromagnet NiMnSb
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