arXiv subjects

Claudia Felser

Publications and source records attributed to Claudia Felser.

At least 397 records · Page 22Linked to original sources

arXiv2012

Electronic and crystalline structures of zero band-gap PdLuBi thin films grown epitaxially on MgO(100)

Thin films of the proposed topological insulator PdLuBi - 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 high-quality PdLuBi films was confirmed by X-ray spectrometry and reflection high-energy electron diffraction. The root-mean-square roughness of the films was as low as 1.45 nm, although the films were deposited at high temperature. The film composition is close to the ideal stoichiometric ratio. The valence band spectra of the PdLuBi films, observed by hard X-ray photoelectron spectroscopy, correspond perfectly to the ab-initio-calculated density of states.

cond-mat.mtrl-sci↗

arXiv2012

Topological phase transition induced by random substitution

The transition from topologically nontrivial to a trivial state is studied by first-principles calculations on bulk zinc-blende type (Hg$_{1-x}$Zn$_x$)(Te$_{1-x}$S$_x$) disordered alloy series. The random chemical disorder was treated by means of the Coherent Potential Approximation. We found that although the phase transition occurs at the strongest disorder regime (${x\approx 0.5}$), it is still manifested by well-defined Bloch states forming a clear Dirac cone at the Fermi energy of the bulk disordered material. The computed residual resistivity tensor confirm the topologically-nontrivial state of the HgTe-rich (${x<0.5}$), and the trivial state of the ZnS-rich alloy series (${x>0.5}$) by exhibiting the quantized behavior of the off-diagonal spin-projected component, independently on the concentration $x$.

cond-mat.mtrl-sci↗

arXiv2012

Prediction of weak topological insulators in layered semiconductors

We report the discovery of weak topological insulators by ab initio calculations in a honeycomb lattice. We propose a structure with an odd number of layers in the primitive unit-cell as a prerequisite for forming weak topological insulators. Here, the single-layered KHgSb is the most suitable candidate for its large bulk energy gap of 0.24 eV. Its side surface hosts metallic surface states, forming two anisotropic Dirac cones. Though the stacking of even-layered structures leads to trivial insulators, the structures can host a quantum spin Hall layer with a large bulk gap, if an additional single layer exists as a stacking fault in the crystal. The reported honeycomb compounds can serve as prototypes to aid in the finding of new weak topological insulators in layered small-gap semiconductors.

cond-mat.mtrl-sci↗

arXiv2011

Interplay between Superconductivity and Magnetism in Rb0.8Fe1.6Se2 under Pressure

High-pressure magnetization, structural and 57Fe Mössbauer studies were performed on superconducting Rb0.8Fe1.6Se2.0 with Tc = 32.4 K. The superconducting transition temperature gradually decreases on increasing pressure up to 5.0 GPa followed by a marked step-like suppression of superconductivity near 6 GPa. No structural phase transition in the Fe vacancy-ordered superstructure is observed in synchrotron XRD studies up to 15.6 GPa, while the Mössbauer spectra above 5 GPa reveal the appearance of a new paramagnetic phase and significant changes in the magnetic and electronic properties of the dominant antiferromagnetic phase, coinciding with the disappearance of superconductivity. These findings underline the strong correlation between antiferromagnetic order and superconductivity in phase-separated AxFe2-x/2Se2 (A = K, Rb, Cs) superconductors.

cond-mat.supr-con↗

arXiv2011

Electronic structure and symmetry of valence states of epitaxial NiTiSn and NiZr$_{0.5}$Hf$_{0.5}$Sn thin films by hard x-ray photoelectron spectroscopy

The electronic band structure of thin films and superlattices made of Heusler compounds with NiTiSn and NiZr$_{0.5}$Hf$_{0.5}$Sn 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 {\it "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.

cond-mat.mtrl-sci↗

arXiv2011

Actinide Topological Insulator Materials with Strong Interaction

Topological band insulators have recently been discovered in spin-orbit coupled two and three dimensional systems. In this work, we theoretically predict a class of topological Mott insulators where interaction effects play a dominant role. In actinide elements, simple rocksalt compounds formed by Pu and Am lie on the boundary of metal to insulator transition. We show that interaction drives a quantum phase transition to a topological Mott insulator phase with a single Dirac cone on the surface.

cond-mat.str-el↗

arXiv2011

Berry-curvatures and anomalous Hall effect in Heusler compounds

Berry curvatures are computed for a set of Heusler compounds using density functional (DF) calculations and the wave functions that DF provide. The anomalous Hall conductivity is obtained from the Berry curvatures. It is compared with experimental values in the case of Co$_2$CrAl and Co$_2$MnAl. A notable trend cannot be seen but the range of values is quite enormous. The results for the anomalous Hall conductivities and their large variations can be qualitatively understood by means of the band structure and the Fermi-surface topology.

cond-mat.mtrl-sci↗

arXiv2011

Comparison of two structures for transition-metal-based half Heusler alloys exhibiting fully compensated half metallicity

We search for new fully compensated half metals, in which only one electronic spin channel is conducting and there exists no net magnetic moment. We focus on half Heusler alloys and we examine the physical consequence of different crystal structures found in the literature for these compounds, XMnZ, with a transition metal element, such as Cr, Mn, and Fe for X and a nonmetallic element, such as P, Sb and Si for Z. The structures differ in the placement of voids in the L2$_1$ structure of the full Heulser alloy. One structure has the void at (1/4, 3/4, 1/4)a and the other places the void at (0.0, 0.0, 1/2)a. The first structure is expected to have greater d-p hybridization between Mn and the Z atom. The other exhibits strong d-d hybridization between the nearest neighboring transition metal elements. Five XMnZ compounds are considered along with the previously studied CrMnSb in the second structure, which serves as a reference. Besides the CrMnSb, only one other alloy, MnMnSi, shows fully compensated half metallic properties in both structures. Both these alloys obey the Slater-Pauling electron counting rule for half Hesuler alloys. The differences between CrMnSb and MnMnSi in the two structures are discussed based on their atomic properties. In the search for fully compensated half metals in transition metal-based half Heusler alloys, we suggest using the counting rule as a guide.

cond-mat.mtrl-sci↗

arXiv2011

Systematical, experimental investigations on LiMgZ (Z= P, As, Sb) wide band gap semiconductors

This work reports on the experimental investigation of the wide band gap compounds LiMgZ (Z = P, As, Sb), which are promising candidates for opto-electronics and anode materials for Lithium batteries. The compounds crystallize in the cubic (C1_b) MgAgAs structure (space group F-43m). The polycrystalline samples were synthesized by solid state reaction methods. X-ray and neutron diffraction measurements show a homogeneous, single-phased samples. The electronic properties were studied using the direct current (DC) method. Additionally UV-VIS diffuse reflectance spectra were recorded in order to investigate the band gap nature. The measurements show that all compounds exhibit semiconducting behavior with direct band gaps of 1.0 eV to 2.3 eV depending on the Z element. A decrease of the peak widths in the static 7Li nuclear magnetic resonance (NMR) spectra with increasing temperature was observed, which can directly be related to an increase of Li ion mobility.

cond-mat.mtrl-sci↗

arXiv2011

Magnetic dichroism in angular-resolved hard X-ray photoelectron spectroscopy from buried layers

This work reports the measurement of magnetic dichroism in angular-resolved photoemission from in-plane magnetized buried thin films. The high bulk sensitivity of hard X-ray photoelectron spectroscopy (HAXPES) in combination with circularly polarized radiation enables the investigation of the magnetic properties of buried layers. HAXPES experiments with an excitation energy of 8 keV were performed on exchange-biased magnetic layers covered by thin oxide films. Two types of structures were investigated with the IrMn exchange-biasing layer either above or below the ferromagnetic layer: one with a CoFe layer on top and another with a Co$_2$FeAl layer buried beneath the IrMn layer. A pronounced magnetic dichroism is found in the Co and Fe $2p$ states of both materials. The localization of the magnetic moments at the Fe site conditioning the peculiar characteristics of the Co$_2$FeAl Heusler compound, predicted to be a half-metallic ferromagnet, is revealed from the magnetic dichroism detected in the Fe $2p$ states.

cond-mat.mtrl-sci↗

arXiv2011

Topological insulators in filled skutterudites

We propose new topological insulators in cerium filled skutterudite (FS) compounds based on ab initio calculations. We find that two compounds CeOs4As12 and CeOs4Sb12 are zero gap materials with band inversion between Os-d and Ce-f orbitals, which are thus parent compounds of two and three-dimensional topological insulators just like bulk HgTe. At low temperature, both compounds become topological Kondo insulators, which are Kondo insulators in the bulk, but have robust Dirac surface states on the boundary. This new family of topological insulators has two advantages compared to previous ones. First, they can have good proximity effect with other superconducting FS compounds to realize Majarona fermions. Second, the antiferromagnetism of CeOs4Sb12 at low temperature provides a way to realize the massive Dirac fermion with novel topological phenomena.

cond-mat.mtrl-sci↗

arXiv2011

The efficient spin injector scheme based on Heusler materials

We present the rational design scheme intended to provide the stable high spin-polarization at the interfaces of the magneto-resistive junctions by fulfilling the criteria of structural and chemical compatibilities at the interface. This can be realized by joining the semiconducting and half-metallic Heusler materials with similar structures. The present first-principal calculations verify that interface remains half-metallic if the nearest interface layers effectively form a stable Heusler material with the properties intermediate between the surrounding bulk parts. This leads to a simple rule for selecting the proper combinations.

cond-mat.mtrl-sci↗

arXiv2010

Theoretical Study of New Acceptor and Donor Molecules based on Polycyclic Aromatic Hydrocarbons

Functionalized polcyclic 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 numerically with the help of B3LYP hybrid density functionals. Using the DELTA-SCF 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 SIGMA-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.

cond-mat.mes-hall↗

arXiv2010

The role of correlations in the high-pressure phase of FeSe

We present a systematic study of the high-pressure FeSe phase performed by means of the first-principle electronic structure calculations. Basing on available experimental information about the unit cell geometry we calculate the band structure and characterize the related properties during their pressure driven evolution. The electronic structure including the hybrid functional B3LYP or the Hubbard parameter U for the iron d states lead to the correct semiconducting ground state for the hexagonal stoichiometric FeSe within the broad pressure range (up to 30 GPa).

cond-mat.supr-con↗

arXiv2010

Electronic structure of fully epitaxial Co2TiSn thin films

In this article we report on the properties of thin films of the full Heusler compound Co2TiSn prepared by DC magnetron co-sputtering. Fully epitaxial, stoichiometric films were obtained by deposition on MgO (001) substrates at substrate temperatures above 600°C. The films are well ordered in the L21 structure, and the Curie temperature exceeds slightly the bulk value. They show a significant, isotropic magnetoresistance and the resistivity becomes strongly anomalous in the paramagnetic state. The films are weakly ferrimagnetic, with nearly 1 μ_B on the Co atoms, and a small antiparallel Ti moment, in agreement with theoretical expectations. From comparison of x-ray absorption spectra on the Co L3/L2 edges, including circular and linear magnetic dichroism, with ab initio calculations of the x-ray absorption and circular dichroism spectra we infer that the electronic structure of Co2TiSn has essentially non-localized character. Spectral features that have not been explained in detail before, are explained here in terms of the final state band structure.

cond-mat.mtrl-sci↗

arXiv2010

Topological Insulators in Ternary Compounds with a Honeycomb Lattice

One of the most exciting subjects in solid state physics is a single layer of graphite which exhibits a variety of unconventional novel properties. The key feature of its electronic structure are linear dispersive bands which cross in a single point at the Fermi energy. This so-called Dirac cone is closely related to the surface states of the recently discovered topological insulators. The ternary compounds, such as LiAuSe and KHgSb with a honeycomb structure of their Au-Se and Hg-Sb layers feature band inversion very similar to HgTe which is a strong precondition for existence of the topological surface states. In contrast to graphene with two Dirac cones at K and K' points, these materials exhibit the surface states formed by only a single Dirac cone at the Γ-point together with the small direct band gap opened by a strong spin-orbit coupling (SOC) in the bulk. These materials are centro-symmetric, therefore, it is possible to determine the parity of their wave functions, and hence, their topological character. Surprisingly, the compound KHgSb with the strong SOC is topologically trivial, whereas LiAuSe is found to be a topological non-trivial insulator.

cond-mat.mtrl-sci↗

arXiv2010

Indium-Gallium Segregation in CuIn$_{x}$Ga$_{1-x}$Se$_2$: An ab initio based Monte Carlo Study

Thin-film solar cells with CuIn$_x$Ga$_{1-x}$Se$_2$ (CIGS) absorber are still far below their efficiency limit, although lab cells reach already 19.9%. One important aspect is the homogeneity of the alloy. Large-scale simulations combining Monte Carlo and density functional calculations show that two phases coexist in thermal equilibrium below room temperature. Only at higher temperatures, CIGS becomes more and more a homogeneous alloy. A larger degree of inhomogeneity for Ga-rich CIGS persists over a wide temperature range, which may contribute to the low observed efficiency of Ga-rich CIGS solar cells.

cond-mat.mtrl-sci↗

arXiv2009

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.

cond-mat.mtrl-sci↗