Topological insulators in the quaternary chalcogenide compounds and ternary famatinite compounds

We present first-principles calculations to predict several three dimensional (3D) topological insulators in quaternary chalcogenide compounds which are made of I$_2$-II-IV-VI$_4$ compositions and in ternary compositions of I$_3$-V-VI$_4$ famatinite compounds. Among the large members of these two families, we give examples of naturally occurring compounds which are mainly Cu-based chalcogenides. We show that these materials are candidates of 3D topological insulators or can be tuned to obtain topological phase transition by manipulating the atomic number of the other cation and anion elements. A band inversion can occur at a single point $\Gamma$ with considerably large inversion strength, in addition to the opening of a bulk band gap throughout the Brillouin zone. We also demonstrate that both of these families are related to each other by cross-substitutions of cations in the underlying tetragonal structure and that one can suitably tune their topological properties in a desired manner.Comment: 7 pages, 4 figure

Direct observation of localization in the minority-spin-band electrons of magnetite below the Verwey temperature

Two-dimensional spin-uncompensated momentum density distributions, $\rho_{\rm s}^{2D}({\bf p})$s, were reconstructed in magnetite at 12K and 300K from several measured directional magnetic Compton profiles. Mechanical de-twinning was used to overcome severe twinning in the single crystal sample below the Verwey transition. The reconstructed $\rho_{\rm s}^{2D}({\bf p})$ in the first Brillouin zone changes from being negative at 300 K to positive at 12 K. This result provides the first clear evidence that electrons with low momenta in the minority spin bands in magnetite are localized below the Verwey transition temperature.Comment: 13 pages, 4 figures, accepted in Physical Review

A High-Resolution Compton Scattering Study of the Electron Momentum Density in Al

We report high-resolution Compton profiles (CP's) of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density approximation (LDA) based band-theory framework. A good accord between theory and experiment is found with respect to the overall shapes of the CP's, their first and second derivatives, as well as the anisotropies in the CP's defined as differences between pairs of various CP's. There are however discrepancies in that, in comparison to the LDA predictions, the measured profiles are lower at low momenta, show a Fermi cutoff which is broader, and display a tail which is higher at momenta above the Fermi momentum. A number of simple model calculations are carried out in order to gain insight into the nature of the underlying 3D momentum density in Al, and the role of the Fermi surface in inducing fine structure in the CP's. The present results when compared with those on Li show clearly that the size of discrepancies between theoretical and experimental CP's is markedly smaller in Al than in Li. This indicates that, with increasing electron density, the conventional picture of the electron gas becomes more representative of the momentum density and that shortcomings of the LDA framework in describing the electron correlation effects become less important.Comment: 7 pages, 6 figures, regular articl