Molecular orbital polarization in Na2Ti2Sb2O: microscopic route to metal-metal transition without spontaneous symmetry breaking

Ordered phases such as charge- and spin-density wave state accompany either full or partial gapping of Fermi surface (FS) leading a metal-insulator or metal-metal transition (MMT). However, there are examples of MMT without any signatures of symmetry breaking. One example is Na$_2$Ti$_2$Sb$_2$O, where a partial gapping of FS is observed but a density wave ordering has not been found. Here we propose a microscopic mechanism of such a MMT which occurs due to a momentum dependent spin-orbit coupled molecular orbital polarization. Since a molecular $d$ orbital polarization is present due to a small spin-orbit coupling of Ti, there is no spontaneous symmetry breaking involved. However, a sharp increase of polarization happens above a critical electron interaction which gaps out the $d$ orbtial FS and reduces the density of states significantly, while the rest of FS associated with Sb $p$ orbtials is almost intact across MMT. Experimental implications to test our proposal and applications to other systems are also discussed.Comment: 5 pages, 3 figure

Crystal structure and magnetism in α\alpha-RuCl3: an ab-initio study

$\alpha$-RuCl$_3$ has been proposed recently as an excellent playground for exploring Kitaev physics on a two-dimensional (2D) honeycomb lattice. However, structural clarification of the compound has not been completed, which is crucial in understanding the physics of this system. Here, using {\it ab-initio} electronic structure calculations, we study a full three dimensional (3D) structure of $\alpha$-RuCl$_3$ including the effects of spin-orbit coupling (SOC) and electronic correlations. Three major results are as follows; i) SOC suppresses dimerization of Ru atoms, which exists in other Ru compounds such as isostructural Li$_2$RuO$_3$, and making the honeycomb closer to an ideal one. ii) The nearest-neighbor Kitaev exchange interaction between the $j_{\rm eff}$=1/2 pseudospin depends strongly on the Ru-Ru distance and the Cl position, originating from the nature of the edge-sharing geometry. iii) The optimized 3D structure without electronic correlations has $P{\bar 3}1m$ space group symmetry independent of SOC, but including electronic correlation changes the optimized 3D structure to either $C2/m$ or $Cmc2_1$ within 0.1 meV per formula unit (f.u.) energy difference. The reported $P3_112$ structure is also close in energy. The interlayer spin exchange coupling is a few percent of in-plane spin exchange terms, confirming $\alpha$-RuCl$_3$ is close to a 2D system. We further suggest how to increase the Kitaev term via tensile strain, which sheds new light in realizing Kitaev spin liquid phase in this system.Comment: 10 pages, 10 figures, and 4 table

Fractionalized charge excitations in a spin liquid on partially-filled pyrochlore lattice

We study the Mott transition from a metal to cluster Mott insulators in the 1/4- and 1/8-filled pyrochlore lattice systems. It is shown that such Mott transitions can arise due to charge localization in clusters or in tetrahedron units, driven by the nearest-neighbor repulsive interaction. The resulting cluster Mott insulator is a quantum spin liquid with a spinon Fermi surface, but at the same time a novel fractionalized charge liquid with charge excitations carrying half the electron charge. There exist two emergent U(1) gauge fields or "photons" that mediate interactions between spinons and charge excitations, and between fractionalized charge excitations themselves, respectively. In particular, it is suggested that the emergent photons associated with the fractionalized charge excitations can be measured in X-ray scattering experiments. Various other experimental signatures of the exotic cluster Mott insulator are discussed in light of candidate materials with partially-filled bands on the pyrochlore lattice.Comment: Published versio

Spin waves in a two dimensional p-wave superconductor: Sr2_2RuO4_4

We study spin excitations in a two dimensional p-wave superconductor with ${\vec \Delta} = {\hat d}({\hat k}_1 \pm i {\hat k}_2)$ symmetry in the context of the newly discovered superconducting Sr$_2$RuO$_4$. The polarization and spectrum of spin wave excitations are identified and their experimental consequences are discussed.Comment: RevTex, 10 page

Cluster Mott insulators and two Curie-Weiss regimes on an anisotropic Kagome lattice

Motivated by recent experiments on the quantum-spin-liquid candidate material LiZn2Mo3O8, we study a single-band extended Hubbard model on an anisotropic Kagome lattice with the 1/6 electron filling. Due to the partial filling of the lattice, the inter-site repulsive interaction is necessary to generate Mott insulators, where electrons are localized in clusters, rather than at lattice sites. It is shown that these cluster Mott insulators are generally U(1) quantum spin liquids with spinon Fermi surfaces. The nature of charge excitations in cluster Mott insulators can be quite different from conventional Mott insulator and we show that there exists a novel cluster Mott insulator where charge fluctuations around the hexagonal cluster induce a plaquette charge order (PCO). The spinon excitation spectrum in this spin-liquid cluster Mott insulator is reconstructed due to the PCO so that only 1/3 of the total spinon excitations are magnetically active. Based on these results, we propose that the two Curie-Weiss regimes of the spin susceptibility in LiZn2Mo3O8 may be explained by finite-temperature properties of the cluster Mott insulator with the PCO as well as fractionalized spinon excitations. Existing and possible future experiments on LiZn2Mo3O8, and other Mo-based cluster magnets are discussed in light of these theoretical predictions.Comment: 10+4 pages, 8 figures. This published article is a short version of arXiv:1408.196

Topological crystalline semimetals in non-symmorphic lattices

Numerous efforts have been devoted to reveal exotic semimetallic phases with topologically non-trivial bulk and/or surface states in materials with strong spin-orbit coupling. In particular, semimetals with nodal line Fermi surface (FS) exhibit novel properties, and searching for candidate materials becomes an interesting research direction. Here we provide a generic condition for a four-fold degenerate nodal line FS in non-symmorphic crystals with inversion and time-reversal symmetry (TRS). When there are two glide planes or screw axes perpendicular to each other, a pair of Bloch bands related by non-symmorphic symmetry become degenerate on a Brillouin Zone (BZ) boundary. There are two pairs of such bands, and they disperse in a way that the partners of two pairs are exchanged on other BZ boundaries. This enforces a nodal line FS on a BZ boundary plane protected by non-symmorphic symmetries. When TRS is broken, four-fold degenerate Dirac points or Weyl ring FS could occur depending on a direction of the magnetic field. On a certain surface double helical surface states exist, which become double Ferm arcs as TRS is broken.Comment: 6 pages, 4 figure

Odd-parity triplet superconductivity in multi-orbital materials with strong spin-orbit coupling: applications to doped Sr2IrO4

We explore possible superconducting states in $t_{2g}$ multi-orbital correlated electron systems with strong spin-orbit coupling (SOC). In order to study such systems in a controlled manner, we employ large-scale dynamical mean-field theory (DMFT) simulations with the hybridization expansion continuous-time Quantum Monte Carlo (CTQMC) impurity solver. To determine the pairing symmetry, we go beyond the local DMFT formalism using parquet equations to introduce the momentum dependence in the two-particle vertex and correlation functions. In the strong SOC limit, a singlet, $d$-wave pairing state in the electron-doped side of the phase diagram is observed at weak Hund's coupling, which is triggered by antiferromagnetic fluctuations. When the Hund's coupling is comparable to SOC, a two-fold degenerate, triplet $p$-wave pairing state with relatively high $T_c$ emerges in the hole-doped side of the phase diagram, which is associated with enhanced charge fluctuations. Experimental implications to doped Sr$_{2}$IrO$_{4}$ are discussed.Comment: 5 pages, 5 figure

Topological edge states in single layers of honeycomb materials with strong spin-orbit coupling

We study possible edge states in single layers of honeycomb materials such as $\alpha$-RuCl$_3$ and A$_2$IrO$_3$ (A=Li, Na) with strong spin-orbit coupling (SOC). These two dimensional systems exhibit linearly dispersing one-dimensional (1D) edge states when their 1D boundary forms a zig-zag shape. Using an effective tight-binding model based on first principles band structure calculations including Hubbard U and SOC, we find degenerate edge states at the zone center and zone boundary. The roles of chiral symmetry and time-reversal symmetry are presented. The implications to experimental signatures and the effects of disorder are also discussed.Comment: 5 pages, 2 tables, 4 figure

Topological spin liquid on the hyper-kagome lattice of Na_4Ir_3O_8

Recent experiments on the "hyper-kagome" lattice system Na$_4$Ir$_3$O$_8$ have demonstrated that it is a rare example of a three dimensional spin-1/2 frustrated antiferromagnet. We investigate the role of quantum fluctuations as the primary mechanism lifting the macroscopic degeneracy inherited by classical spins on this lattice. In the semi-classical limit we predict, based on large-N calculations, that an unusual $\vec q=0$ coplaner magnetically ordered ground state is stabilized with no local "weather vane" modes. This phase melts in the quantum limit and a gapped topological Z$_2$ spin liquid phase emerges. In the vicinity of this quantum phase transition, we study the dynamic spin structure factor and comment on the relevance of our results for future neutron scattering experiments.Comment: 4 pages, 3 figures, substantially rewritten, some new predictions adde

Magnetic Orders Proximal to the Kitaev Limit in Frustrated Triangular Systems: Application to Ba3_3IrTi2_2O9_9

Frustrated transition metal compounds in which spin-orbit coupling (SOC) and electron correlation work together have attracted much attention recently. In the case of 5$d$ transition metals, where SOC is large, $j_\text{eff}=1/2$ bands near the Fermi level are thought to encompass the essential physics of the material, potentially leading to a concrete realization of exotic magnetic phases such as the Kitaev spin liquid. Here we derive a spin model on a triangular lattice based on $j_\text{eff} = 1/2$ pseudospins that interact via antiferromagnetic Heisenberg ($J$) and Kitaev ($K$) exchanges, and crucially, an anisotropic $(\Gamma)$ exchange. Our classical analysis of the spin model reveals that, in addition to small regions of 120$^\circ$, $\mathbb{Z}_2$ / dual-$\mathbb{Z}_2$ vortex crystal and nematic phases, the stripy and ferromagnetic phases dominate the $J$-$K$-$\Gamma$ phase diagram. We apply our model to the 5$d$ transition metal compound, Ba$_3$IrTi$_2$O$_9$, in which the Ir$^{4+}$ ions form layered two-dimensional triangular lattices. We compute the band structure and nearest-neighbor hopping parameters using ab-initio calculations. By combining our ab-initio and classical analyses, we predict that Ba$_3$IrTi$_2$O$_9$ has a stripy ordered magnetic ground state.Comment: 8 pages, 5 figure