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The thermoelectric properties of n type semiconductor, TiNiSn is optimized by partial substitution with metallic, MnNiSb in the half Heusler structure. Herein, we study the transport properties and intrinsic phase separation in the system. The Ti1-xMnxNiSn1-xSbx alloys were prepared by arc-melting and were annealed at temperatures obtained from differential thermal analysis and differential scanning calorimetry results. The phases were characterized using powder X-ray diffraction patterns, energy dispersive X-ray spectroscopy, and differential scanning calorimetry. After annealing the majority phase was TiNiSn with some Ni rich sites and the minority phases was majorly Ti6Sn5, Sn, and MnSn2. Ni rich sites were caused by Frenkel defects, this led to a metal-like behavior of the semiconducting specimens at low temperature. For x up to 0.05 the samples showed an activated conduction, whereas for x>0.05 they showed metallic character. The figure of merit for x=0.05 was increased by 61% (ZT=0.45) in comparison to the pure TiNiSn., Comment: 7 pages and 5 figures. Submitted to Physical Chemistry Chemical Physics - RSC Publishing on 6th of October, 2016

X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) were used to probe the oxidation state and element specific magnetic moments of Mn in Heusler compounds with different crystallographic structure. The results were compared with theoretical calculations, and it was found that in full Heusler alloys, Mn is metallic (oxidation state near 0) on both sublattices. The magnetic moment is large and localized when octahedrally coordinated by the main group element, consistent with previous theoretical work, and reduced when the main group coordination is tetrahedral. By contrast, in the half Heusler compounds the magnetic moment of the Mn atoms is large and the oxidation state is +1 or +2. The magnetic and electronic properties of Mn in full and half Heusler compounds are strongly dependent on the structure and sublattice, a fact that can be exploited to design new materials., Comment: 15 pages, 4 figures

The Mn$_3$Ga Heusler compound and related alloys are the most promising materials for the realization of spin-transfer-torque switching in magneto tunneling junctions. Improved performance can be achieved by high quality interfaces in these multilayered structured devices. In this context, the interface between Mn$_{1.63}$Ga and MgO is of particular interest because of its spin polarization properties in tunneling junctions. We performed a chemical characterization of the MgO/Mn$_{1.63}$Ga junction by hard x-ray photoelectron spectroscopy (HAXPES). The experiment indicated the formation of Ga-O bonds at the interface and evidenced changes in the local environment of Mn atoms in the proximity of the MgO film. In addition, we show that the insertion of a metallic Mg-layer interfacing the MgO and Mn--Ga film strongly suppresses the oxidation of gallium.

The surface band bending tunes considerably the surface band structures and transport properties in topological insulators. We present a direct measurement of the band bending on the Bi2Se3 by using the bulk sensitive angular-resolved hard x-ray photospectroscopy (HAXPES). We tracked the depth dependence of the energy shift of Bi and Se core states. We estimate that the band bending extends up to about 20 nm into the bulk with an amplitude of 0.23--0.26 eV, consistent with profiles previously deduced from the binding energies of surface states in this material.

We report high-resolution hard x-ray photoemission spectroscopy results on (Ga,Mn)As films as a function of Mn doping. Supported by theoretical calculations we identify, over the entire 1% to 13% Mn doping range, the electronic character of the states near the top of the valence band. Magnetization and temperature dependent core-level photoemission spectra reveal how the delocalized character of the Mn states enables the bulk ferromagnetic properties of (Ga,Mn)As., Comment: prl submitted

Several physical properties of the superconducting Heusler compounds, focusing on two systems (Y, Lu, Sc)Pd2Sn and APd2M, where A=Hf, Zr and M=Al, In, are summarized and compared. The analysis of the data shows the importance of the electron-phonon coupling for superconductivity in this family. We report the superconducting parameters of YPd2Sn, which has the highest Tc among all known Heusler superconductors., Comment: Accepted for publication in Phys. Rev. B

This paper has been withdrawn., Comment: This paper has been withdrawn

A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent Potential Approximation) alloy theory to deal with chemically disordered materials. It is applied to the magnetic random alloys Fe$_x$Ni$_{1-x}$, Fe$_x$Co$_{1-x}$ and Fe$_x$Mn$_{1-x}$. For these systems the stability of their magnetic structure was analyzed. For Fe$_x$Ni$_{1-x}$ the spin stiffness for was determined as a function of concentration that was found in satisfying agreement with experiment. Performing spin spiral calculations the longitudinal momentum-dependent magnetic susceptibility was calculated for pure elemental systems (Cr, Ni) being in non-magnetic state as well as for random alloys (Ag$_x$Pt$_{1-x}$). The obtained susceptibility was used to analyze the stability of the paramagnetic state of these systems., Comment: 8 figures

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 figures

We report density functional studies of the Fe$_{1-x}$Cu$_x$Se 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 $d^{10}$ 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 $x \approx 0.12$. 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.

This study presents the effect of local electronic correlations on the Heusler compounds Co$_2$Mn$_{1-x}$Fe$_x$Si as a function of the concentration $x$. 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 Co$_2$Mn$_{1-x}$Fe$_x$Si both static and dynamic correlations must be treated on equal footing., Comment: 12 pages, 5 figures

The influence of 30 keV He$^+$ ion irradiation on structural, electronic and magnetic properties of Co$_2$MnSi thin films with B2 order was investigated. It was found, that irradiation with light ions can improve the local chemical order. This provokes changes of the electronic structure and element-specific magnetization towards the bulk properties of the well-ordered Co$_2$MnSi Heusler compound with L2$_1$ structure., Comment: 4 pages, 4 figures

This work reports about electronic structure calculations for the Heusler compound Co$_2$FeAl$_{1-x}$Si$_x$. 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 Co$_2$FeAl$_{1-x}$Si$_x$ 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 $x=0.5$., Comment: J. Phys. D (accepted)

A concept is presented serving to guide in the search for new materials with high spin polarization. It is shown that the magnetic moment of half-metallic ferromagnets can be calculated from the generalized Slater-Pauling rule. Further, it was found empirically that the Curie temperature of Co$_2$ based Heusler compounds can be estimated from a seemingly linear dependence on the magnetic moment. As a successful application of these simple rules, it was found that Co$_2$FeSi is, actually, the half-metallic ferromagnet exhibiting the highest magnetic moment and the highest Curie temperature measured for a Heusler compound.