Dirac Point Degenerate with Massive Bands at a Topological Quantum Critical Point

The quasi-linear bands in the topologically trivial skutterudite insulator CoSb$_3$ are studied under adiabatic, symmetry-conserving displacement of the Sb sublattice. In this cubic, time-reversal and inversion symmetric system, a transition from trivial insulator to topological point Fermi surface system occurs through a critical point in which massless (Dirac) bands are {\it degenerate} with massive bands. Spin-orbit coupling does not alter the character of the transition. The mineral skutterudite (CoSb$_3$) is very near the critical point in its natural state.Comment: 5 pages, 3 figure

High-J v=0 SiS Maser Emission in IRC+10216: A New Case of Infrared Overlaps

We report on the first detection of maser emission in the J=11-10, J=14-13 and J=15-14 transitions of the v=0 vibrational state of SiS toward the C-rich star IRC+10216. These masers seem to be produced in the very inhomogeneous region between the star and the inner dust formation zone, placed at 5-7 R*, with expansion velocities below 10 km/s. We interpret the pumping mechanism as due to overlaps between v=1-0 ro-vibrational lines of SiS and mid-IR lines of C2H2, HCN and their 13C isotopologues. The large number of overlaps found suggests the existence of strong masers for high-J v=0 and v=1 SiS transitions, located in the submillimeter range. In addition, it could be possible to find several rotational lines of the SiS isotopologues displaying maser emission.Comment: 4 pages, 1 figure, published in the ApJ Letter

Linear bands, zero-momentum Weyl semimetal, and topological transition in skutterudite-structure pnictides

It was reported earlier [Phys. Rev. Lett. 106, 056401 (2011)] that the skutterudite structure compound CoSb$_3$ displays a unique band structure with a topological transition versus a symmetry-preserving sublattice (Sb) displacement very near the structural ground state. The transition is through a massless Dirac-Weyl semimetal, point Fermi surface phase which is unique in that (1) it appears in a three dimensional crystal, (2) the band critical point occurs at $k$=0, and (3) linear bands are degenerate with conventional (massive) bands at the critical point (before inclusion of spin-orbit coupling). Further interest arises because the critical point separates a conventional (trivial) phase from a topological phase. In the native cubic structure this is a zero-gap topological semimetal; we show how spin-orbit coupling and uniaxial strain converts the system to a topological insulator (TI). We also analyze the origin of the linear band in this class of materials, which is the characteristic that makes them potentially useful in thermoelectric applications or possibly as transparent conductors. We characterize the formal charge as Co$^{+}$ $d^8$, consistent with the gap, with its $\bar{3}$ site symmetry, and with its lack of moment. The Sb states are characterized as $p_x$ (separately, $p_y$) $\sigma$-bonded $Sb_4$ ring states occupied and the corresponding antibonding states empty. The remaining (locally) $p_z$ orbitals form molecular orbitals with definite parity centered on the empty $2a$ site in the skutterudite structure. Eight such orbitals must be occupied; the one giving the linear band is an odd orbital singlet $A_{2u}$ at the zone center. We observe that the provocative linearity of the band within the gap is a consequence of the aforementioned near-degeneracy, which is also responsible for the small band gap.Comment: 10 pages, 7 figure

Homopolar bond formation in ZnV2_2O4_4 close to a metal-insulator transition

Electronic structure calculations for spinel vanadate ZnV$_2$O$_4$ show that partial electronic delocalization in this system leads to structural instabilities. These are a consequence of the proximity to the itinerant-electron boundary, not being related to orbital ordering. We discuss how this mechanism naturally couples charge and lattice degrees of freedom in magnetic insulators close to such a crossover. For the case of ZnV$_2$O$_4$, this leads to the formation of V-V dimers along the [011] and [101] directions that readily accounts for the intriguing magnetic structure of ZnV$_2$O$_4$.Comment: 5 pages, 3 figures, 1 tabl