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- ItemSaturation of the anomalous Hall effect at high magnetic fields in altermagnetic RuO2(Melville, NY : AIP Publ., 2023) Tschirner, Teresa; Keßler, Philipp; Gonzalez Betancourt, Ruben Dario; Kotte, Tommy; Kriegner, Dominik; Büchner, Bernd; Dufouleur, Joseph; Kamp, Martin; Jovic, Vedran; Smejkal, Libor; Sinova, Jairo; Claessen, Ralph; Jungwirth, Tomas; Moser, Simon; Reichlova, Helena; Veyrat, LouisObservations of the anomalous Hall effect in RuO2 and MnTe have demonstrated unconventional time-reversal symmetry breaking in the electronic structure of a recently identified new class of compensated collinear magnets, dubbed altermagnets. While in MnTe, the unconventional anomalous Hall signal accompanied by a vanishing magnetization is observable at remanence, the anomalous Hall effect in RuO2 is excluded by symmetry for the Néel vector pointing along the zero-field [001] easy-axis. Guided by a symmetry analysis and ab initio calculations, a field-induced reorientation of the Néel vector from the easy-axis toward the [110] hard-axis was used to demonstrate the anomalous Hall signal in this altermagnet. We confirm the existence of an anomalous Hall effect in our RuO2 thin-film samples, whose set of magnetic and magneto-transport characteristics is consistent with the earlier report. By performing our measurements at extreme magnetic fields up to 68 T, we reach saturation of the anomalous Hall signal at a field Hc ≃ 55 T that was inaccessible in earlier studies but is consistent with the expected Néel-vector reorientation field.
- ItemStabilizing a three-center single-electron metal–metal bond in a fullerene cage(Cambridge : RSC, 2021) Jin, Fei; Xin, Jinpeng; Guan, Runnan; Xie, Xiao-Ming; Chen, Muqing; Zhang, Qianyan; Popov, Alexey A.; Xie, Su-Yuan; Yang, ShangfengTrimetallic carbide clusterfullerenes (TCCFs) encapsulating a quinary M3C2 cluster represent a special family of endohedral fullerenes with an open-shell electronic configuration. Herein, a novel TCCF based on a medium-sized rare earth metal, dysprosium (Dy), is synthesized for the first time. The molecular structure of Dy3C2@Ih(7)-C80 determined by single crystal X-ray diffraction shows that the encapsulated Dy3C2 cluster adopts a bat ray configuration, in which the acetylide unit C2 is elevated above the Dy3 plane by ∼1.66 Å, while Dy–Dy distances are ∼3.4 Å. DFT computational analysis of the electronic structure reveals that the endohedral cluster has an unusual formal charge distribution of (Dy3)8+(C2)2−@C806− and features an unprecedented three-center single-electron Dy–Dy–Dy bond, which has never been reported for lanthanide compounds. Moreover, this electronic structure is different from that of the analogous Sc3C2@Ih(7)-C80 with a (Sc3)9+(C2)3−@C806− charge distribution and no metal–metal bonding.
- ItemElectronic correlations and magnetic interactions in infinite-layer NdNiO2(Woodbury, NY : Inst., 2020) Katukuri, Vamshi M.; Bogdanov, Nikolay A.; Weser, Oskar; Van den Brink, Jeroen; Alavi, AliThe large antiferromagnetic exchange coupling in the parent high-Tc cuprate superconductors is believed to play a crucial role in pairing the superconducting carriers. The recent observation of superconductivity in hole-doped infinite-layer (IL-) NdNiO2 brings to the fore the relevance of magnetic coupling in high-Tc superconductors, particularly because no magnetic ordering is observed in the undoped IL-NdNiO2, unlike in parent copper oxides. Here, we investigate the electronic structure and the nature of magnetic exchange in IL-NdNiO2 using state-of-the-art many-body quantum chemistry methods. From a systematic comparison of the electronic and magnetic properties with isostructural cuprate IL-CaCuO2, we find that the on-site dynamical correlations are significantly stronger in IL-NdNiO2 compared to the cuprate analog. These dynamical correlations play a critical role in the magnetic exchange resulting in an unexpectedly large antiferromagnetic nearest-neighbor isotropic J of 77 meV between the Ni1+ ions within the ab plane. While we find many similarities in the electronic structure between the nickelate and the cuprate, the role of electronic correlations is profoundly different in the two. We further discuss the implications of our findings in understanding the origin of superconductivity in nickelates. © 2020 authors.
- ItemTwo-dimensional ferromagnetic extension of a topological insulator(College Park, MD : APS, 2023) Kagerer, P.; Fornari, C. I.; Buchberger, S.; Tschirner, T.; Veyrat, L.; Kamp, M.; Tcakaev, A. V.; Zabolotnyy, V.; Morelhão, S. L.; Geldiyev, B.; Müller, S.; Fedorov, A.; Rienks, E.; Gargiani, P.; Valvidares, M.; Folkers, L. C.; Isaeva, A.; Büchner, B.; Hinkov, V.; Claessen, R.; Bentmann, H.; Reinert, F.Inducing a magnetic gap at the Dirac point of the topological surface state (TSS) in a three-dimensional (3D) topological insulator (TI) is a route to dissipationless charge and spin currents. Ideally, magnetic order is present only at the surface, as through proximity of a ferromagnetic (FM) layer. However, experimental evidence of such a proximity-induced Dirac mass gap is missing, likely due to an insufficient overlap of TSS and the FM subsystem. Here, we take a different approach, namely ferromagnetic extension (FME), using a thin film of the 3D TI Bi2Te3, interfaced with a monolayer of the lattice-matched van der Waals ferromagnet MnBi2Te4. Robust 2D ferromagnetism with out-of-plane anisotropy and a critical temperature of Tc≈15 K is demonstrated by x-ray magnetic dichroism and electrical transport measurements. Using angle-resolved photoelectron spectroscopy, we observe the opening of a sizable magnetic gap in the 2D FM phase, while the surface remains gapless in the paramagnetic phase above Tc. Ferromagnetic extension paves the way to explore the interplay of strictly 2D magnetism and topological surface states, providing perspectives for realizing robust quantum anomalous Hall and chiral Majorana states.
- ItemAutocorrected off-axis holography of two-dimensional materials(College Park, ML : American Physical Society, 2020) Kern, Felix; Linck, Martin; Wolf, Daniel; Alem, Nasim; Arora, Himani; Gemming, Sibylle; Erbe, Artur; Zettl, Alex; Büchner, Bernd; Lubk, AxelThe reduced dimensionality in two-dimensional materials leads to a wealth of unusual properties, which are currently explored for both fundamental and applied sciences. In order to study the crystal structure, edge states, the formation of defects and grain boundaries, or the impact of adsorbates, high-resolution microscopy techniques are indispensable. Here we report on the development of an electron holography (EH) transmission electron microscopy (TEM) technique, which facilitates high spatial resolution by an automatic correction of geometric aberrations. Distinguished features of EH beyond conventional TEM imaging are gap-free spatial information signal transfer and higher dose efficiency for certain spatial frequency bands as well as direct access to the projected electrostatic potential of the two-dimensional material. We demonstrate these features with the example of h-BN, for which we measure the electrostatic potential as a function of layer number down to the monolayer limit and obtain evidence for a systematic increase of the potential at the zig-zag edges.
- ItemMagnetic warping in topological insulators(College Park, MD : APS, 2022) Naselli, Gabriele; Moghaddam, Ali G.; Di Napoli, Solange; Vildosola, Verónica; Fulga, Ion Cosma; van den Brink, Jeroen; Facio, Jorge I.We analyze the electronic structure of topological surface states in the family of magnetic topological insulators MnBi2nTe3n+1. We show that, at natural-cleavage surfaces, the Dirac cone warping changes its symmetry from hexagonal to trigonal at the magnetic ordering temperature. In particular, an energy splitting develops between the surface states of the same band index but opposite surface momenta upon formation of the long-range magnetic order. As a consequence, measurements of such energy splittings constitute a simple protocol to detect the magnetic ordering via the surface electronic structure, alternative to the detection of the surface magnetic gap. Interestingly, while the latter signals a nonzero surface magnetization, the trigonal warping predicted here is, in addition, sensitive to the direction of the surface magnetic flux. Our results may be particularly useful when the Dirac point is buried in the projection of the bulk states, caused by certain terminations of the crystal or in hole-doped systems, since in both situations the surface magnetic gap itself is not accessible in photoemission experiments.
- ItemInfluence of multi-walled carbon nanotubes in polytetrafluoroethylene on the parameters of electronic structure and absorption of ultra-high-frequency radiation(Berlin ; Heidelberg : Springer, 2022) Galstian, I.Y.; Tsapko, Y.A.; Makarenko, O.V.; Yampolskiy, A.L.; Tarusin, Y.V.; Len, E.G.Using the methods of angular correlation of annihilation radiation (ACAR), attenuation of electromagnetic radiation in 1.5–2.2 GHz frequency range, and optical ellipsometry, it was shown that in composites of polytetrafluoroethylene (PTFE) + multi-walled carbon nanotubes (MWCNTs), a 2% decrease in the probability of annihilation of positrons in free volumes in PTFE leads to changes in other parameters of electronic structure of composites by 8–29%. Polytetrafluoroethylene is transparent to electromagnetic radiation, but after the addition of 10 wt.% or more of MWCNTs, the composites demonstrate 200–410-fold decrease in the electromagnetic radiation intensity when the radiation passes through a specimen with a thickness of ≈2 mm. It was found that the average radius of the free volumes and the probability of annihilation of positrons are determined by the defect and electronic structures of the polymer matrix only. The Fermi angle and the probability of positrons annihilation with free electrons are determined by the analogous structures of MWCNTs only. Since the electronic characteristics of the atoms and defects in the polymer matrix (at least outside the interphase) do not change, the changes in the other ACAR parameters are mainly due to changes in the imperfect MWCNTs’ atomic and electronic structures. The average radius of free volumes reaches its maximum value in the composite with 10 wt.% MWCNTs. It was found that in a specimen with 10 wt.% MWCNTs, the highest density of free electrons is observed due to charge transfer from free volumes to MWCNTs, and the highest electron density is observed on defects. A disorder of MWCNTs and their branched conductive network can form the ‘tails’ of electronic density of states in a band gap. Thus, composite with 10 wt.% MWCNTs has the highest absorption coefficient for electromagnetic radiation.
- ItemDifferent types of spin currents in the comprehensive materials database of nonmagnetic spin Hall effect(London : Nature Publ. Group, 2021) Zhang, Yang; Xu, Qiunan; Koepernik, Klaus; Rezaev, Roman; Janson, Oleg; Železný, Jakub; Jungwirth, Tomáš; Felser, Claudia; van den Brink, Jeroen; Sun, YanSpin Hall effect (SHE) has its special position in spintronics. To gain new insight into SHE and to identify materials with substantial spin Hall conductivity (SHC), we performed high-precision high-throughput ab initio calculations of the intrinsic SHC for over 20,000 nonmagnetic crystals. The calculations revealed a strong relationship between the magnitude of the SHC and the crystalline symmetry, where a large SHC is typically associated with mirror symmetry-protected nodal line band structures. This database includes 11 materials with an SHC comparable to or even larger than that of Pt. Materials with different types of spin currents were additionally identified. Furthermore, we found that different types of spin current can be obtained by rotating applied electrical fields. This improves our understanding and is expected to facilitate the design of new types of spin-orbitronic devices.
- ItemMeasurement of Spin Dynamics in a Layered Nickelate Using X-Ray Photon Correlation Spectroscopy: Evidence for Intrinsic Destabilization of Incommensurate Stripes at Low Temperatures(College Park, Md. : APS, 2021) Ricci, Alessandro; Poccia, Nicola; Campi, Gaetano; Mishra, Shrawan; Müller, Leonard; Joseph, Boby; Shi, Bo; Zozulya, Alexey; Buchholz, Marcel; Trabant, Christoph; Lee, James C. T.; Viefhaus, Jens; Goedkoop, Jeroen B.; Nugroho, Agustinus Agung; Braden, Markus; Roy, Sujoy; Sprung, Michael; Schüßler-Langeheine, ChristianWe study the temporal stability of stripe-type spin order in a layered nickelate with x-ray photon correlation spectroscopy and observe fluctuations on timescales of tens of minutes over a wide temperature range. These fluctuations show an anomalous temperature dependence: they slow down at intermediate temperatures and speed up on both heating and cooling. This behavior appears to be directly connected with spatial correlations: stripes fluctuate slowly when stripe correlation lengths are large and become faster when spatial correlations decrease. A low-temperature decay of nickelate stripe correlations, reminiscent of what occurs in cuprates as a result of a competition between stripes and superconductivity, hence occurs via loss of both spatial and temporal correlations.
- ItemCharge-transfer energy in iridates: A hard x-ray photoelectron spectroscopy study(College Park, ML : American Physical Society, 2020) Takegami, D.; Kasinathan, D.; Wolff, K.K.; Altendorf, S.G.; Chang, C.F.; Hoefer, K.; Melendez-Sans, A.; Utsumi, Y.; Meneghin, F.; Ha, T.D.; Yen, C.H.; Chen, K.; Kuo, C.Y.; Liao, Y.F.; Tsuei, K.D.; Morrow, R.; Wurmehl, S.; Büchner, B.; Prasad, B.E.; Jansen, M.; Komarek, A.C.; Hansmann, P.; Tjeng, L.H.We have investigated the electronic structure of iridates in the double perovskite crystal structure containing either Ir4+ or Ir5+ using hard x-ray photoelectron spectroscopy. The experimental valence band spectra can be well reproduced using tight-binding calculations including only the Ir 5d, O 2p, and O 2s orbitals with parameters based on the downfolding of the density-functional band structure results. We found that, regardless of the A and B cations, the A2BIrO6 iridates have essentially zero O 2p to Ir 5d charge-transfer energies. Hence double perovskite iridates turn out to be extremely covalent systems with the consequence being that the magnetic exchange interactions become very long ranged, thereby hampering the materialization of the long-sought Kitaev physics. Nevertheless, it still would be possible to realize a spin-liquid system using the iridates with a proper tuning of the various competing exchange interactions.