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Chirality depends on particular symmetries. For crystal structures it describes the absence of mirror planes and inversion centers, and in addition to translations, only rotations are allowed as symmetry elements. However, chiral space groups have additional restrictions on the allowed screw rotations as a symmetry element, because they always appear in enantiomorphous pairs. This study classifies and distinguishes the chiral structures and space groups. Chirality is quantified using Hausdorff distances and continuous chirality measures and selected crystal structures are reported. Chirality is discussed for bulk solids and their surfaces. Moreover, the band structure, and thus, the density of states, is found to be affected by the same crystal parameters as chirality. However, it is independent of handedness. The Berry curvature, as a topological measure of the electronic structure, depends on the handedness but is not proof of chirality because it responds to the inversion of a structure. For molecules, optical circular dichroism is one of the most important measures for chirality. Thus, it is proposed in this study that the circular dichroism in the angular distribution of photoelectrons in high symmetry configurations can be used to distinguish the handedness of chiral solids and their surfaces. [ABSTRACT FROM AUTHOR]

The present work reports on the calculated electronic and magnetic structure of the binary Co-Ga system at high Co content. β -CoGa adopts a simple cubic CsCl type structure. Well-ordered CoGa does not exhibit collective magnetism but is a paramagnetic, metallic compound. Neither Co nor Ga deficiency induces magnetic order; however, ferromagnetism is observed for Co-Ga anti-site disorder. The magnetic moment per cell increases by up to approximately 1.2 μ B in the completely disordered body-centered cubic structure. With increasing Co content, Co 1 + x Ga 1 − x maintains the CsCl type structure and becomes ferromagnetic. Most importantly, a discontinuity of the magnetic order with composition is observed at about 10% excess Co, where a change from a low magnetic moment state to a high moment state is observed. This is accompanied by a change in the electronic structure and transport properties. The discontinuity is forced by the increasing exchange splitting related to the localized moment of the additional Co atoms that replace Ga. Subsequently, the magnetic moment increases continuously up to 2.5 μ B for x = 0.6 . For x ≳ 0.6 , the structure changes to a face-centered cubic structure with random site occupation and the magnetic moment further increases. Above the magnetic discontinuity, the Curie temperature increases linearly with the Co content from the onset of ferromagnetism, until it reaches its maximum in pure Co. [ABSTRACT FROM AUTHOR]

Semiconducting half-Heusler compounds based on NiSn and CoSb have attracted attention because of their good performance as thermoelectric materials. Nanostructuring of the materials was experimentally established through phase separation in [ABSTRACT FROM AUTHOR]

Heusler compounds are a remarkable class of materials with more than 1000 members and a wide range of extraordinary multi-functionalities including halfmetallic high-temperature ferri- and ferromagnets, multi-ferroics, shape memory alloys, and tunable topological insulators with a high potential for spintronics, energy technologies, and magneto-caloric applications. The tunability of this class of materials is exceptional and nearly every functionality can be designed. Co2-Heusler compounds show high spin polarization in tunnel junction devices and spin-resolved photoemission. Manganese-rich Heusler compounds attract much interest in the context of spin transfer torque, spin Hall effect, and rare earth free hard magnets. Most Mn2-Heusler compounds crystallize in the inverse structure and are characterized by antiparallel coupling of magnetic moments on Mn atoms; the ferrimagnetic order and the lack of inversion symmetry lead to the emergence of new properties that are absent in ferromagnetic centrosymmetric Heusler structures, such as non-collinear magnetism, topological Hall effect, and skyrmions. Tetragonal Heusler compounds with large magneto crystalline anisotropy can be easily designed by positioning the Fermi energy at the van Hove singularity in one of the spin channels. Here, we give a comprehensive overview and a prospective on the magnetic properties of Heusler materials [ABSTRACT FROM AUTHOR]

Highlights: [•] Bulk sensitivity of HAXPES was used to explore the electronic structure of several Heusler compounds in form of bulk materials and thin films. [•] Strong changes of the electronic structure Heusler shape memory Mn2NiGa appear at the phase transition. [•] HAXPES of C1 b Heusler compounds with narrow band gap showed the existence of in gap states close to the Fermi energy. [•] Linear dichroism in hard X-ray photoelectron spectroscopy (LDAD-HAXPES) was used to study the angular asymmetry in photoemission from the valence states of three kinds of Heusler compounds. [ABSTRACT FROM AUTHOR]

Thin films of the proposed topological insulator LuPdBi-a Heusler compound with the C1b structure-were prepared on Ta-Mo-buffered MgO(100) substrates by co-sputtering from PdBi2 and Lu targets. Epitaxial growth of LuPdBi films was confirmed by X-ray diffraction and reflection high-energy electron diffraction. The root-mean-square roughness of the films was as low as 1.45 nm, even though the films were deposited at high temperature. The film composition is close to the ideal stoichiometric ratio. The valence band spectra of the LuPdBi films, observed by hard X-ray photoelectron spectroscopy, correspond very well with the ab initio-calculated density of states. [ABSTRACT FROM AUTHOR]

The Heusler compound CoTiSb was synthesized and investigated theoretically and experimentally with respect to electronic structure and optical, mechanical, and vibrational properties. The optical properties were investigated in a wide spectral range from 10 meV to 6.5 eV and compared with ab initio calculations. The optical spectra confirm the semiconducting nature of CoTiSb, with a strong exciton absorption at 1.83 eV. The calculated phonon dispersion as well as elastic constants verify the mechanical stability of CoTiSb in the cubic Cl¡, system. Furthermore, solid solution series of CoTi1-xMxSb (M = Sc, V and 0 < x < 0.2) were synthesized and investigated. The transport properties were calculated by all-electron ab initio methods and compared to the measurements. The thermoelectric properties were investigated by measuring the temperature dependence of electrical resistivity, Seebeck coefficient, and thermal conductivity. The thermal conductivity of the substituted compounds was significantly reduced. Sc substitution resulted in a p-type behavior with a high Seebeck coefficient of + 177.8 (U.V/K (350 K) at 5% Sc substitution. This value is in good agreement with the calculations. Fully relativistic Korringa-Kohn-Rostoker calculations in combination with the coherent potential approximation clarify the different contribution of states in the (001) plane of the Fermi surface for Sc- or V-substituted compounds CoTio.9sMxSb (M = Sc, V). [ABSTRACT FROM AUTHOR]

This work reports on the electronic and crystalline structure and the mechanical, magnetic, and transport properties of the polycrystalline Heusler compound Co2MnGe. The crystalline structure was examined in detail by extended x-ray absorption fine-structure spectroscopy and anomalous x-ray diffraction. The compound exhibits a well-ordered L21 structure as is typical for Heusler compounds with 2:1:1 stoichiometry. The low-temperature magnetic moment agrees well with the Slater-Pauling rule and indicates a half-metallic ferromagnetic state of the compound, as is predicted by ab initio calculations. Transport measurements and hard x-ray photoelectron spectroscopy were performed to explain the electronic structure of the compound. The obtained valence band spectra exhibit small energy shifts that are the result of the photoexcitation process, whereas electron-electron correlation in the ground state is negligible. The vibration and mechanical properties of the compound were calculated. The observed hardness values are consistent to a covalent-like bonding of Co2MnGe. [ABSTRACT FROM AUTHOR]

The magnetic ground state of the Heusler compound Mn2CoSn was predicted to be nearly half-metallic ferrimagnetic with a high spin polarization by ab initio electronic structure calculations. Mn2CoSn was synthesized, and the magnetic behavior of the compound was studied using a superconducting quantum interference device and x-ray magnetic circular dichroism. The experimental values were found to be in fair accordance with the theoretical predictions. The electronic structure and the crystal structure of Mn2CoSn were characterized comprehensively using x-ray powder diffraction, 119Sn Mössbauer spectroscopy, nuclear magnetic resonance, and hard x-ray photoelectron spectroscopy. [ABSTRACT FROM AUTHOR]

Abstract: This work reports on superconductivity in the Heusler compounds Pd2ZrAl and Pd2HfAl. Magnetisation and resistance measurements were carried out to verify their superconducting states. The compounds exhibit transition temperatures of 3.2 K (Zr) and 3.4 K (Hf). From their behaviour in external magnetic fields, it was determined that both compounds are type II superconductors. Similar to the half-metallic ferromagnets, the superconducting Heusler compounds follow an electron counting scheme based on theoretical considerations. As found from ab initio calculations, the superconductivity can be explained by a valence instability at the -point, that has been used as design criterion. [Copyright &y& Elsevier]

Spintronic is a multidisciplinary field and a new research area. New materials must be found for satisfying the different types of demands. The search for stable half-metallic ferromagnets and ferromagnetic semiconductors with Curie temperatures higher than room temperature is still a challenge for solid state scientists. A general understanding of how structures are related to properties is a necessary prerequisite for material design. Computational simulations are an important tool for a rational design of new materials. The new developments in this new field are reported from the point of view of material scientists. The development of magnetic Heusler compounds specifically designed as material for spintronic applications has made tremendous progress in the very recent past. Heusler compounds can be made as half-metals, showing a high spin polarization of the conduction electrons of up to 100% in magnetic tunnel junctions. High Curie temperatures were found in Co2-based Heusler compounds with values up to 1120K in Co2FeSi. The latest results at the time of writing are a tunnelling magnet resistance (TMR) device made from the Co2FeAl0.5Si0.5 Heusler compound and working at room temperature with a (TMR) effect higher than 200%. Good interfaces and a well-ordered compound are the precondition to realize the predicted half-metallic properties. The series Co2FeAl1-x Six is found to exhibit half-metallic ferromagnetism over a broad range, and it is shown that electron doping stabilizes the gap in the minority states for x = 0.5. This might be a reason for the exceptional temperature behaviour of Co2FeAl0.5Si0.5 TMR devices. Using x-ray diffraction (XRD), it was shown conclusively that Co2FeAl crystallizes in the B2 structure whereas Co2FeSi crystallizes in the L21 structure. For the compounds Co2FeGa or Co2FeGe, with Curie temperatures expected higher than 1000 K, the standard XRD technique using laboratory sources cannot be used to easily distinguish between the two structures. For this reason, the EXAFS technique was used to elucidate the structure of these two compounds. Analysis of the data indicated that both compounds crystallize in the L21 structure which makes these two compounds suitable new candidates as materials in magnetic tunnel junctions. [ABSTRACT FROM AUTHOR]

Abstract: This work reports about bulk-sensitive, high energy photoelectron spectroscopy from the valence band of CoTiSb excited by photons from 1.2 to 5 keV energy. The high energy photoelectron spectra were taken at the KMC-1 high energy beamline of BESSY II employing the recently developed Phoibos 225 HV analyser. The measurements show a good agreement to calculations of the electronic structure using the LDA scheme. It is shown that the high energy spectra reveal the bulk electronic structure better compared to low energy XPS spectra. [Copyright &y& Elsevier]

We report the electronic structure and transport properties of the proposed Heusler topological insulators, YPtBi and LaPtBi, which show superconducting transition below 1 K. The measured valence band spectra of LaPtBi at 20 K exhibit a linear behavior close to the Fermi energy, where charge carriers behave as massless particles. The transport properties are similar to that of a gapless semiconductor with low carrier concentration. Furthermore, nonsaturating magnetoresistance is observed in the temperature range 2-300 K that shows linear behavior at high fields. [ABSTRACT FROM AUTHOR]

The electronic band structure of thin films and superlattices made of Heusler compounds with NiTiSn and NiZr0.5Hf0.5Sn composition was studied by means of polarization dependent hard x-ray photoelectron spectroscopy. The linear dichroism allowed to distinguish the symmetry of the valence states of the different types of layered structures. The films exhibit a larger amount of "in-gap" states compared to bulk samples. It is shown that the films and superlattices grown with NiTiSn as starting layer exhibit an electronic structure close to bulk materials. [ABSTRACT FROM AUTHOR]

Mn2NiGa is reported to be a shape memory material with a martensite-austenite phase transition. Temperature dependent measurements of the transport and magnetic properties reveal the martensitic transition close to room temperature with a thermal hysteresis of about 27 K. The electronic structure of the valence band in both phases was studied by hard x-ray photoelectron spectroscopy. The results clearly indicate that strong changes in the electronic structure appear at the phase transition. [ABSTRACT FROM AUTHOR]

Besides of their well-known wide range of properties it was recently shown that many of the heavy Heusler semiconductors with 1:1:1 composition and C1b structure exhibit a zero band gap behavior and are topological insulators induced by their inverted band structure. In the present study, the electronic structure of the Heusler compounds PtYSb and PtLaBi was investigated by bulk sensitive hard x-ray photoelectron spectroscopy. The measured valence band spectra are clearly resolved and in well agreement to the first-principles calculations of the electronic structure of the compounds. The experimental results give clear evidence for the zero band gap state. [ABSTRACT FROM AUTHOR]

The effect of Ti substitution by Sc on the thermoelectric properties of the Heusler compounds NiTi0.3-xScxZr0.35Hf0.35Sn (where 0

This work reports about the electronic, magnetic, and structural properties of the binary compound Mn3Ga. The tetragonal DO22 phase of Mn3Ga was successfully synthesized and investigated. It has been found that the material is hard magnetic with an energy product of Hc×Br=52.5 kJ m-3 and an average saturation magnetization of about 0.25μB/at. at 5 K. The saturation magnetization indicates a ferrimagnetic order with partially compensating moments at the Mn atoms on crystallographically different sites. The Curie temperature is above 730 K where the onset of decomposition is observed. The electronic structure calculations indicate a nearly half-metallic ferrimagnetic order with 88% spin polarization at the Fermi energy. [ABSTRACT FROM AUTHOR]

Diluted magnetic semiconductors were prepared by substituting titanium in the semiconducting compound CoTiSb with iron. The structural, electronic, and magnetic properties of the pure and doped materials were investigated. It was found that substitution of up to 10% Ti by Fe does not affect the crystalline structure. Self-consistent calculations of the electronic structure predict the material to be a half-metallic ferromagnet. The Curie temperature of the Fe substituted alloy is far above room temperature (>700 K), thus making that material a serious candidate for future electronic applications, in particular, for magnetoelectronics and spintronics. [ABSTRACT FROM AUTHOR]

Heusler compounds with 2:1:1 stoichiometry either have a centrosymmetric Cu 2 MnAl structure or an Li 2 AgSb structure without a centre of inversion. The centrosymmetry is always lost in quaternary Heusler compounds with 1:1:1:1 stoichiometry and LiMgPdSn structure. This presents the possibility of realizing non-centrosymmetric superconductors in the family of Heusler compounds. The objective of this study is to search for and investigate such quaternary derivatives of Heusler compounds, particularly with respect to superconductivity. Several compounds were identified by carrying out calculations from first principles and superconductivity was observed in experiments conducted on AuPdScAl and AuPtScIn at the critical temperatures of 3.0 and 0.96 K, respectively. All investigated compounds had a valence electron count of 27, which is also the case in centrosymmetric Heusler superconductors. [ABSTRACT FROM AUTHOR]

Abstract: The electronic properties of buried magnetic nano-layers were studied using the linear magnetic dichroism in the angular distribution of photoemitted Fe, Co, and Mn 2p electrons from a CoFe–Ir78Mn22 multi-layered sample. The buried layers were probed using hard X-ray photoelectron spectroscopy, HAXPES, at the undulator beamline P09 of the 3rd generation storage ring PETRA III. The results demonstrate that this magnetometry technique can be used as a sensitive element specific probe for magnetic properties suitable for application to buried ferromagnetic and antiferromagnetic magnetic materials and multilayered spintronics devices. Using the same instrument, spin-resolved Fe 2p HAXPES spectra were obtained from the buried layer with good signal quality. [Copyright &y& Elsevier]

The quaternary intermetallic Heusler compounds CoFeMnZ (Z = Al, Ga, Si, or Ge) with 1 : 1 : 1 : 1 stoichiometry were predicted to exhibit half-metallic ferromagnetism by ab initio electronic structure calculations. The compounds were synthesized using an arc-melting technique and the crystal structures were analyzed using x-ray powder diffraction. The electronic properties were investigated using hard x-ray photoelectron spectroscopy. The low-temperature magnetic moments, as determined from magnetization measurements, follow the Slater-Pauling rule, confirming the proposed high spin polarizations. All compounds have high Curie temperatures, allowing for applications at room temperature and above. [ABSTRACT FROM AUTHOR]

Local density approximation was applied to scrutinize the electronic structure and magnetic properties of the spinel ferrite ZnFe2O4. Various cation distributions were established to obtain the ground state for the system. In magnetic crystals, the position of the atoms is not enough for symmetry determination. A structure prediction by decreasing the octahedral point group symmetry Oh of Fe to D4h, C4v, and C3v was carried out. The effect of the exchange and correlation terms on the band structure of ZnFe2O4 was studied by the generalized gradient approximation + the Hubbard correlation parameter U. The optimized structure parameters, which are in good agreement with the experimental values, were used as the input parameters for the calculations. In agreement with experimental studies, the semiconducting behavior for the studied compound, taking the effect of spin arrangement on symmetry into account, was obtained. [ABSTRACT FROM AUTHOR]

Abstract: Electronic structure calculation were used to predict a new material for spintronic applications. is one example which is stable against on-site correlation and disorder effects due to the position of the Fermi energy in the middle of the minority band gap. Experimentally the sample were made exhibiting structure and a high magnetic order. [Copyright &y& Elsevier]

The tunnel magnetoresistance ratio (TMR) of fully epitaxial magnetic tunnel junctions with an off- stoichiometric Co2MnSi Heusler alloy has been shown to exhibit a systematic dependence on Mn content, reaching 1135% at 4.2 K for Co2Mn1.29Si. In this paper, we explain the behaviorof the observed TMR ratio using ab initio calculations and hard x-ray photoelectron spectroscopy (HAXPES). For the Mn-deficient samples, we show that the the drop of the TMR is caused by Co antisite atoms, which impose extra states into the minority-spin band gap. On the other hand, Mn-excess composition shows nearly half-metallic behavior. This result can be intuitively understood since both Co2MnSi and Mn2CoSi are theoretically predicted to be half-metallic ferromagnets. [ABSTRACT FROM AUTHOR]

Abstract: Functionalized polycyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor molecules, a set of new PAHs has recently been investigated experimentally using ultraviolet photoelectron spectroscopy (UPS). In this work, the electronic structure of the PAHs is studied theoretically with the help of B3LYP hybrid density functionals. Using the ΔSCF method, electron binding energies have been determined which affirm, specify and complement the UPS data. Symmetry properties of molecular orbitals are analyzed for a categorization and an estimate of the related signal strength. While σ-like orbitals are difficult to detect in UPS spectra of condensed film, calculation provides a detailed insight into the hidden parts of the electronic structure of donor and acceptor molecules. In addition, a diffuse basis set (6-311++G**) was used to calculate electron affinity and LUMO eigenvalues. The calculated electron affinity (EA) provides a classification of the donor/acceptor properties of the studied molecules. Coronene-hexaone shows a high EA, comparable to TCNQ, which is a well-known classical acceptor. Calculated HOMO–LUMO gaps using the related eigenvalues have a good agreement with the experimental lowest excitation energies. TD-DFT also accurately predicts the measured optical gap. [Copyright &y& Elsevier]