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

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

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

Kitaev magnetism in honeycomb RuCl3 with intermediate spin-orbit coupling

Intensive studies of the interplay between spin-orbit coupling (SOC) and electronic correlations in transition metal compounds have recently been undertaken. In particular, $j_{\rm eff}$ = 1/2 bands on a honeycomb lattice provide a pathway to realize Kitaev's exactly solvable spin model. However, since current wisdom requires strong atomic SOC to make $j_{\rm eff}=1/2$ bands, studies have been limited to iridium oxides. Contrary to this expectation, we demonstrate how Kitaev interactions arise in 4$d$-orbital honeycomb $\alpha$-RuCl$_3$, despite having significantly weaker SOC than the iridium oxides, via assistance from electron correlations. A strong coupling spin model for these correlation-assisted $j_{\rm eff}$ = 1/2 bands is derived, in which large antiferromagnetic Kitaev interactions emerge along with ferromagnetic Heisenberg interactions. Our analyses suggest that the ground state is a zigzag-ordered phase lying close to the antiferromagnetic Kitaev spin liquid. Experimental implications for angle resolved photoemission spectroscopy, neutron scattering, and optical conductivities are discussed.Comment: 8 pages, 5 figures, Accepted in Phys. Rev. B Rapid communication

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

Surface States of Perovskite Iridates AIrO3_3; Signatures of Topological Crystalline Metal with Nontrivial Z2\mathbb{Z}_2 Index

There have been increasing efforts in realizing topological metallic phases with nontrivial surface states. It was suggested that orthorhombic perovskite iridates are classified as a topological crystalline metal (TCM) with flat surface states protected by lattice symmetries. Here we perform first-principles electronic structure calculations for epitaxially stabilized orthorhombic perovskite iridates. Remarkably, two different types of topological surface states are found depending on surface directions. On side surfaces, flat surface states protected by lattice symmetries emerge, manifesting the topological crystalline character. On the top surface, on the other hand, an unexpected Dirac cone appears, indicating surface states protected by a time-reversal symmetry, which is confirmed by the presence of a nontrivial topological $\mathbb{Z}_2$ index. These results suggest that the orthorhombic iridates are unique systems exhibiting both lattice- and global-symmetry-protected topological phases and surface states. Transitions to weak and strong topological insulators and implications of surface states in light of angle resolved photoemission spectroscopy are also discussed.Comment: 7 pages, 7 figure

Bound states in the continuum accompanied by avoided crossings in leaky-mode photonic lattices

When two nonorthogonal resonances are coupled to the same radiation channel, avoided crossing arises and a bound state in the continuum (BIC) appears in parametric space. This paper presents numerical and analytical results on the properties of avoided crossing and BIC due to the coupled guided-mode resonances in one-dimensional leaky-mode photonic lattices with slab geometry. In symmetric photonic lattices with up-down mirror symmetry, Friedrich-Wintgen BICs with infinite lifetime are accompanied by avoided crossings due to the coupling between two guided modes with the same transverse parity. In asymmetric photonic lattices with broken up-down mirror symmetry, quasi-BICs with finite lifetime appear with avoided crossings because radiating waves from different modes cannot be completely eliminated. We also show that unidirectional-BICs are accompanied by avoided crossings due to guided-mode resonances with different transverse parities in asymmetric photonic lattices. The Q factor of a unidirectional-BIC is finite, but its radiation power in the upward or downward direction is significantly smaller than that in the opposite direction. Our results may be helpful in engineering BICs and avoided crossings in diverse photonic systems that support leaky modes

Anisotropic metallic metasurface superlattices supporting Fano resonances and bound states in the continuum

A perfect metal film with a periodic arrangement of cut-through slits, an anisotropic metallic metamaterial film, mimics a dielectric slab and supports guided electromagnetic waves in the direction perpendicular to the slits. Here, we introduce metallic metasurface superlattices that include multiple slits in a period, and demonstrate that the superlattices support the Fano resonances and bound states in the continuum. The number of Fano resonances and bound states depend on the number of slits in a period of superlattices. The metallic metasurface superlattices provide new mechanisms to manipulate electromagnetic waves, ranging from microwave to far-infrared wavelengths, where a conventional metal can be considered as a perfect electric conductor

Metasurfaces with bound states in the continuum enabled by eliminating first Fourier harmonic component in lattice parameters

Conventional photonic lattices, such as metamaterials and photonic crystals, exhibit various interesting physical properties that are attributed to periodic modulations in lattice parameters. In this study, we introduce novel types of photonic lattices, namely Fourier-component-engineered metasurfaces, that do not possess the first Fourier harmonic component in the lattice parameters. We demonstrate that these metasurfaces support the continuous high-$Q$ bound states near second stop bands. The concept of engineering Fourier harmonic components in periodic modulations provides a new method to manipulate electromagnetic waves in artificial periodic structures