Electronic Structure, Localization and Spin-State Transition in Cu-substituted FeSe: Fe1−x_{1-x}Cux_xSe

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

Properties of the quaternary half-metal-type Heusler alloy Co2_2Mn1−x_{1-x}Fex_xSi

This work reports on the bulk properties of the quaternary Heusler alloy Co$_2$Mn$_{1-x}$Fe$_x$Si with the Fe concentration $x=$. All samples, which were prepared by arc melting, exhibit $L2_1$ long range order over the complete range of Fe concentration. Structural and magnetic properties of Co$_2$Mn$_{1-x}$Fe$_x$Si 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

Electronic structure and spectroscopy of the quaternary Heusler alloy Co2_2Cr1−x_{1-x}Fex_{x}Al

Quaternary Heusler alloys Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure and spectroscopic properties were calculated using the full relativistic Korringa-Kohn-Rostocker method with coherent potential approximation to account for the random distribution of Cr and Fe atoms as well as random disorder. Magnetic effects are included by the use of spin dependent potentials in the local spin density approximation. Magnetic circular dichroism in X-ray absorption was measured at the $L_{2,3}$ edges of Co, Fe, and Cr of the pure compounds and the $x=0.4$ alloy in order to determine element specific magnetic moments. Calculations and measurements show an increase of the magnetic moments with increasing iron content. Resonant (560eV - 800eV) soft X-ray as well as high resolution - high energy ($\geq 3.5$keV) hard X-ray photo emission was used to probe the density of the occupied states in Co$_2$Cr$_{0.6}$Fe$_{0.4}$Al.Comment: J.Phys.D_Appl.Phys. accepte

Substituting the main group element in cobalt - iron based Heusler alloys: Co2_2FeAl1−x_{1-x}Six_x

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

Orientation dependence of the sticking probability of NO at Ni(100)

Fecher GH, Volkmer M, Pawlitzky B, Böwering N, Heinzmann U. Orientation dependence of the sticking probability of NO at Ni(100). Vacuum. 1990;41(1-3):265-268

Hennessy-Milner Logic with Greatest Fixed Points as a Complete Behavioural Specification Theory

There are two fundamentally different approaches to specifying and verifying properties of systems. The logical approach makes use of specifications given as formulae of temporal or modal logics and relies on efficient model checking algorithms; the behavioural approach exploits various equivalence or refinement checking methods, provided the specifications are given in the same formalism as implementations. In this paper we provide translations between the logical formalism of Hennessy-Milner logic with greatest fixed points and the behavioural formalism of disjunctive modal transition systems. We also introduce a new operation of quotient for the above equivalent formalisms, which is adjoint to structural composition and allows synthesis of missing specifications from partial implementations. This is a substantial generalisation of the quotient for deterministic modal transition systems defined in earlier papers

Electron correlations in Co2_2Mn1−x_{1-x}Fex_xSi Heusler compounds

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 figure

Seebeck coefficients of half-metallic ferromagnets

In this report the Co2 based Heusler compounds are discussed as potential materials for spin voltage generation. The compounds were synthesized by arcmelting and consequent annealing. Band structure calculations were performed and revealed the compounds to be half-metallic ferromagnets. Magnetometry was performed on the samples and the Curie temperatures and the magnetic moments were determined. The Seebeck coefficients were measured from low to ambient temperatures for all compounds. For selected compounds high temperature measurements up to 900 K were performed.Comment: accepted contribution o the Special Issue "Spin Caloritronics" of Solid State Communication

Anomalous transport properties of the halfmetallic ferromagnets Co2TiSi, Co2TiGe, and Co2TiSn

In this work the theoretical and experimental investigations of Co2TiZ (Z = Si, Ge, or Sn) compounds are reported. Half-metallic ferromagnetism is predicted for all three compounds with only two bands crossing the Fermi energy in the majority channel. The magnetic moments fulfill the Slater-Pauling rule and the Curie temperatures are well above room temperature. All compounds show a metallic like resistivity for low temperatures up to their Curie temperature, above the resistivity changes to semiconducting like behavior. A large negative magnetoresistance of 55% is observed for Co2TiSn at room temperature in an applied magnetic field of 4T which is comparable to the large negative magnetoresistances of the manganites. The Seebeck coefficients are negative for all three compounds and reach their maximum values at their respective Curie temperatures and stay almost constant up to 950 K. The highest value achieved is -52muV/K m for Co2TiSn which is large for a metal. The combination of half-metallicity and the constant large Seebeck coefficient over a wide temperature range makes these compounds interesting materials for thermoelectric applications and further spincaloric investigations.Comment: 4 pages 4 figure