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Register a new userAnomalous diamagnetism of electride electrons in transition metal silicides
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Intermetallic silicide compounds, LaScSi and Y$_5$Si$_3$, known for being hydrogen (H) storage materials, are drawing attention as candidates for electrides in which anions are substituted by unbound electrons. It is inferred from a muon spin rotation experiment that the local field at the muon site (which is the same site as that for H) in these compounds exhibits a large negative shift under an external magnetic field, which is mostly independent of temperature. Such anomalous diamagnetism signals a unique property of electride electrons associated with transition metals. Moreover, the diamagnetic shift decreases with increasing H content, suggesting that the electride electrons existing coherently in the hollow interstitial positions are adsorbed by H to form hydride ions (H$^-$)
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Exotic massless fermionic excitations with non-zero Berry flux, other than Dirac and Weyl fermions, could exist in condensed matter systems under the protection of crystalline symmetries, such as spin-1 excitations with 3-fold degeneracy and spin-3/2 Rarita-Schwinger-Weyl fermions. Herein, by using ab initio density functional theory, we show that these unconventional quasiparticles coexist with type-I and type-II Weyl fermions in a family of transition metal silicides, including CoSi, RhSi, RhGe and CoGe, when the spin-orbit coupling (SOC) is considered. Their non-trivial topology results in a series of extensive Fermi arcs connecting projections of these bulk excitations on side surface, which is confirmed by (010) surface electronic spectra of CoSi. In addition, these stable arc states exist within a wide energy window around the Fermi level, which makes them readily accessible in angle-resolved photoemission spectroscopy measurements.
We report an ab-initio study of the stability and electronic properties of transition metal silicides in order to study their potential for high temperature thermoelectric applications. We focus on the family M5Si3 (M = Ta, W) which is stable up to about 2000 {deg}C. We first investigate the structural stability of the two compounds and then determine the thermopower of the equilibrium structure using the electronic density of states and Motts law. We find that W5Si3 has a relatively large thermopower but probably not sufficient enough for thermoelectric applications.
Two-dimensional (2D) electrides are a new concept material in which anionic electrons are confined in the interlayer space between positively charged layers. We have performed angle-resolved photoemission spectroscopy measurements on Y$_2$C, which is a possible 2D electride, in order to verify the formation of 2D electride states in Y$_2$C. We clearly observe the existence of semimetallic electride bands near the Fermi level, as predicted by ${ab}$ ${initio}$ calculations, conclusively demonstrating that Y$_2$C is a quasi-2D electride with electride bands derived from interlayer anionic electrons.
In Dirac semimetals, inter-band mixing has been known theoretically to give rise to a giant orbital diamagnetism when the Fermi level is close to the Dirac point. In Bi$ _{1-x}$Sb$ _x$ and other Dirac semimetals, an enhanced diamagnetism in the magnetic susceptibility $chi$ has been observed and interpreted as a manifestation of such giant orbital diamagnetism. Experimentally proving their orbital origin, however, has remained challenging. Cubic antiperovskite Sr$ _3$PbO is a three-dimensional Dirac electron system and shows the giant diamagnetism in $chi$ as in the other Dirac semimetals. $ ^{207}$Pb NMR measurements are conducted in this study to explore the microscopic origin of diamagnetism. From the analysis of the Knight shift $K$ as a function of $chi$ and the relaxation rate $T_1^{-1}$ for samples with different hole densities, the spin and the orbital components in $K$ are successfully separated. The results establish that the enhanced diamagnetism in Sr$ _3$PbO originates from the orbital contribution of Dirac electrons, which is fully consistent with the theory of giant orbital diamagnetism.
Quantum anomalous Hall (QAH) insulator is a topological phase which exhibits chiral edge states in the absence of magnetic field. The celebrated Haldane model is the first example of QAH effect, but difficult to realize. Here, we predict the two-dimensional single-atomic-layer V2O3 with a honeycomb-Kagome structure is a QAH insulator with a large band gap (large than 0.1 eV) and a high ferromagnetic Curie temperature (about 900 K). Combining the first-principle calculations with the effective Hamiltonian analysis, we find that the spin-majority dxy and dyz orbitals of V atoms on the honeycomb lattice form a massless Dirac cone near the Fermi level which becomes massive when the on-site spin-orbit coupling is included. Interestingly, we find that the large band gap is caused by a cooperative effect of electron correlation and spin-orbit coupling. Both first-principle calculations and the effective Hamiltonian analysis confirm that 2D V2O3 has a non-zero Chern number (i.e., one). Our work paves a new direction towards realizing the QAH effect at room temperature.
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