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

Influence of correlation effects on the magneto-optical properties of the half-metallic ferromagnet NiMnSb

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