arXiv subjects

Xiangang Wan

Publications and source records attributed to Xiangang Wan.

At least 91 records · Page 5Linked to original sources

arXiv2018

Spin-orbit coupling driven insulating state in hexagonal iridates Sr3MIrO6 (M = Sr, Na and Li)

The spin-orbit coupling (SOC) interactions, electron correlation effects and Hund coupling cooperate and compete with each other, leading to novel properties, quantum phase and non-trivial topological electronic behavior in iridium oxides. Because of the well separated IrO6 octahedra approaching cubic crystal-field limit, the hexagonal iridates Sr3MIrO6 (M = Sr, Na and Li) serves as a canonical model system to investigate the underlying physical properties that arises from the novel Jeff state. Based on density functional theory calculations complemented by Green's function methods, we systematically explore the critical role of SOC on the electronic structure and magnetic properties of Sr3MIrO6. The crystal-field splitting combined with correlation effects are insufficient to account for the insulating nature, but the SOC interactions is the intrinsic source to trigger the insulating ground states in these hexagonal iridates. The decreasing geometry connectivity of IrO6 octahedra gives rise to the increasing of effective electronic correlations and SOC interactions, tuning the hexagonal iridates from low-spin Jeff = 1/2 states with large local magnetic moments for the Ir4+ (5d5) ions in Sr4IrO6 to nonmagnetic singlet Jeff = 0 states without magnetic moments for the Ir5+ (5d4) ions in Sr3NaIrO6 and Sr3LiIrO6. The theoretical calculated results are in good agreement with available experimental data, and explain the magnetic properties of Sr3MIrO6 well.

cond-mat.str-el↗

arXiv2018

Topological Materials Discovery By Large-order symmetry indicators

Crystalline symmetries play an important role in the classification of band structures, and the rich variety of spatial symmetries in solids leads to various topological crystalline phases (TCPs). However, compared with topological insulators and Dirac/Weyl semimetals, relatively few realistic materials candidates have been proposed for TCPs. Based on our recently developed method for the efficient discovery of topological materials using symmetry indicators, we explore topological materials in five space groups (i.e. SGs87,140,221,191,194), which are indexed by large order strong symmetry based indicators (Z8 and Z12) allowing for the realization of several kinds of gapless boundary states in a single compound. We predict many TCPs, and the representative materials include: Pt3Ge(SG140), graphite(SG194), XPt3 (SG221,X=Sn,Pb), Au4Ti (SG87) and Ti2Sn (SG194). As by-products, we also find that AgXF3 (SG140,X=Rb,Cs) and AgAsX (SG194,X=Sr,Ba) are good Dirac semimetals with clean Fermi surface. The proposed materials provide a good platform to study the novel properties emerging from the interplay between different types of boundary states.

cond-mat.mes-hall↗

arXiv2018

Efficient Topological Materials Discovery Using Symmetry Indicators

Although the richness of spatial symmetries has led to a rapidly expanding inventory of possible topological crystalline (TC) phases of electrons, physical realizations have been slow to materialize due to the practical difficulty to ascertaining band topology in realistic calculations. Here, we integrate the recently established theory of symmetry indicators of band topology into first-principle band-structure calculations, and test it on a databases of previously synthesized crystals. The combined algorithm is found to efficiently unearth topological materials and predict topological properties like protected surface states. On applying our algorithm to just 8 out of the 230 space groups, we already discover numerous materials candidates displaying a diversity of topological phenomena, which are simultaneously captured in a single sweep. The list includes recently proposed classes of TC insulators that had no previous materials realization as well as other topological phases, including: (i) a screw-protected 3D TC insulator, \b{eta}-MoTe2, with gapped surfaces except for 1D helical "hinge" states; (ii) a rotation-protected TC insulator BiBr with coexisting surface Dirac cones and hinge states; (iii) non-centrosymmetric Z2 topological insulators undetectable using the well-established parity criterion, AgXO (X=Na,K,Rb); (iv) a Dirac semimetal MgBi2O6; (v) a Dirac nodal-line semimetal AgF2; and (vi) a metal with three-fold degenerate band crossing near the Fermi energy, AuLiMgSn. Our work showcases how the recent theoretical insights on the fundamentals of band structures can aid in the practical goal of discovering new topological materials.

cond-mat.mes-hall↗

arXiv2018

Turning Copper Metal into Weyl Semimetal

A search for new topological quantum systems is challenging due to the requirement of non{trivial band connectivity that leads to protected surface states of electrons. A progress in this field was primarily due to a realization of band inversion mechanism between even and odd parity states that was proven to be very useful in both predicting many of such systems and our understanding their topological properties. Despite many proposed materials assume the band inversion between s and p (or p/d, d/f) electrons, here, we explore a different mechanism where the occupied d states subjected to a tetrahedral crystal field produce an active t2g manifold behaving as a state with an effective orbital momentum equal to negative one, and pushing jeff = 1=2 doublet at a higher energy. Via hybridization with nearest neighbor orbitals realizable, e.g., in a zincblende structural environment, this allows a formation of odd parity state whose subsequent band inversion with an unoccupied s band becomes possible, prompting us to look for the compounds with Cu+1 ionic state. Chemical valence arguments coupled to a search in materials database lead us to systematically investigate electronic structures and topological properties of CuY (Y=F, Cl, Br, I) and CuXO (X=Li, Na, K, Rb) families of compounds. Our theoretical results show that CuF displays a behavior characteristic of an ideal Weyl semimetal with 24 Weyl nodes at the bulk Brillouin Zone. We also find that another compounds CuNaO and CuLiO are the s-d inversion type topological insulators. Results for their electronic structures and corresponding surfaces states are presented and discussed in the context of their topological properties.

cond-mat.mtrl-sci↗

arXiv2018

Rules for Phase Shifts of Quantum Oscillations in Topological Nodal-line Semimetals

Nodal-line semimetals are topological semimetals in which band touchings form nodal lines or rings. Around a loop that encloses a nodal line, an electron can accumulate a nontrivial $π$ Berry phase, so the phase shift in the Shubnikov-de Haas (SdH) oscillation may give a transport signature for the nodal-line semimetals. However, different experiments have reported contradictory phase shifts, in particular, in the WHM nodal-line semimetals (W=Zr/Hf, H=Si/Ge, M=S/Se/Te). For a generic model of nodal-line semimetals, we present a systematic calculation for the SdH oscillation of resistivity under a magnetic field normal to the nodal-line plane. From the analytical result of the resistivity, we extract general rules to determine the phase shifts for arbitrary cases and apply them to ZrSiS and Cu$_3$PdN systems. Depending on the magnetic field directions, carrier types, and cross sections of the Fermi surface, the phase shift shows rich results, quite different from those for normal electrons and Weyl fermions. Our results may help exploring transport signatures of topological nodal-line semimetals and can be generalized to other topological phases of matter.

cond-mat.mes-hall↗

arXiv2018

Local Self-Energies for V and Pd Emergent from a Non-Local LDA+FLEX Implementation

In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $ω-$dependent self-energy found from diagrammatic fluctuational exchange (FLEX) approximation. The active Hilbert space here is described by the correlated subset of electrons which allows to tremendously reduce the sizes of matrices needed to represent charge and spin susceptibilities. The method is perturbative in nature but accounts for both bubble and ladder diagrams and accumulates the physics of momentum resolved spin fluctuations missing in such popular approach as GW. As an application, we study correlation effects on band structures in V and Pd. The d-electron self-energies emergent from this calculation are found to be remarkably k-independent. However, when we compare our calculated electronic mass enhancements against LDA+DMFT, we find that for a long standing problem of spin fluctuations in Pd, LDA+FLEX delivers a better agreement with experiment, although this conclusion depends on a particular value of Hubbard $U$ used in the simulation. We also discuss outcomes of recently proposed combinations of k-dependent FLEX with DMFT.

cond-mat.str-el↗

arXiv2018

Hopf-link multi-Weyl-loop topological semimetals

We construct a generic two-band model which can describe topological Weyl semimetals with multiple closed Weyl loops. All the existing multi-Weyl-loop semimetals including the nodal-net, or nodal-chain and Hopf-link states can be examined within one same framework. Based on a two-loop model, the corresponding drum-head surface states for these topologically different bulk states are studied and compared with each other. The connection of our model with Hopf insulators is also discussed. Furthermore, to identify experimentally these topologically different Weyl semimetal states, especially distinguish the Hopf-link from unlinked ones, we also investigate their Landau levels. It is found that the Hopf-link state can be characterized by the existence of a quadruply degenerate zero-energy Landau band, regardless of the direction of the magnetic field.

cond-mat.mes-hall↗

arXiv2017

Spin Quenching Assisted by a Strongly Anisotropic Compression Behavior in MnP

We studied the crystal structure and spin state of MnP under high pressure with synchrotron X-ray diffraction and X-ray emission spectroscopy. MnP has an exceedingly strong anisotropy in compressibility, with the primary compressible direction along the b axis of the Pnma structure. X-ray emission spectroscopy reveals a pressure-driven quenching of the spin state in MnP. Firstprinciples calculations suggest that the strongly anisotropic compression behavior significantly enhances the dispersion of the Mn d-orbitals and the splitting of the d orbital levels compared to the hypothetical isotropic compression behavior. Thus, we propose spin quenching results mainly from the significant enhancement of the itinerancy of d electrons and partly from spin rearrangement occurring in the split d-orbital levels near the Fermi level. This explains the fast suppression of magnetic ordering in MnP under high pressure. The spin quenching lags behind the occurrence of superconductivity at ~8 GPa implying that spin fluctuations govern the electron pairing for superconductivity.

cond-mat.supr-con↗

arXiv2017

Approaching the Type-II Dirac Point and Concomitant Superconductivity in Pt-doping Stabilized Metastable 1T-phase IrTe2

Topological semimetal is a topic of general interest in material science. Recently, a new kind of topological semimetal called type-II Dirac semimetal with tilted Dirac cones is discovered in PtSe2 family. However, the further investigation is hindered due to the huge energy difference from Dirac points to Fermi level and the irrelevant conducting pockets at Fermi surface. Here we characterize the optimized type-II Dirac dispersions in a metastable 1T phase of IrTe2. Our strategy of Pt doping protects the metastable 1T phase in low temperature and tunes the Fermi level to the Dirac point. As demonstrated by angle-resolved photoemission spectra and first principle calculations, the Fermi surface of Ir1-xPtxTe2 is formed by only a single band with type-II Dirac cone which is tilted strongly along kz momentum direction. Interesting superconductivity is observed in samples for Dirac point close to Fermi level and even survives when Fermi level aligns with the Dirac point as finite density of states created by the tilted cone dispersion. This advantage offers opportunities for possible topological superconductivity and versatile Majorana devices in type-II Dirac semimetals.

cond-mat.mtrl-sci↗

arXiv2017

Pressure-induced Superconductivity in the Three-component Fermion Topological Semimetal Molybdenum Phosphide

Topological semimetal, a novel state of quantum matter hosting exotic emergent quantum phenomena dictated by the non-trivial band topology, has emerged as a new frontier in condensed-matter physics. Very recently, a coexistence of triply degenerate points of band crossing and Weyl points near the Fermi level was theoretically predicted and immediately experimentally verified in single crystalline molybdenum phosphide (MoP). Here we show in this material the high-pressure electronic transport and synchrotron X-ray diffraction (XRD) measurements, combined with density functional theory (DFT) calculations. We report the emergence of pressure-induced superconductivity in MoP with a critical temperature Tc of about 2 K at 27.6 GPa, rising to 3.7 K at the highest pressure of 95.0 GPa studied. No structural phase transitions is detected up to 60.6 GPa from the XRD. Meanwhile, the Weyl points and triply degenerate points topologically protected by the crystal symmetry are retained at high pressure as revealed by our DFT calculations. The coexistence of three-component fermion and superconductivity in heavily pressurized MoP offers an excellent platform to study the interplay between topological phase of matter and superconductivity.

cond-mat.supr-con↗

arXiv2017

Majorana fermions in three dimensions and realization in critical Weyl semimetals

We present two band models for free fermion with charge conjugation symmetry in three dimensions. Without time reversal symmetry (TRS), the weak pairing gapless $A$-phase is a Majorana fermion $p_x+ip_y$ wave FFLO state while the strong pairing gapped $B$-phase belongs to topologically trivial Class $D$. With TRS, there is a Majorana fermion $B$-phase belonging to Class $DIII$ with a non-zero Hopf invariant. The TRS $A$-phase is also a Majorana fermion FFLO state with TRS. The surface states of the TRS $B$-phase are either a valley-momentum locked Majorana-Dirac cone or a linear-quadratic mixed cone for a specific surface. The surface states of the $A$-phase on one surface are topologically nontrivial, either having $\mathbb{Z}$ or $\mathbb{Z}_2$ invariant depending on whether the system is TRS or not. The edge states of that surface are gapless Majorana modes. The Majorana fermion gapless FFLO states can be realized in critical Weyl semimetals (WSM) in which dual single Weyl nodes form dipoles and are nearly annihilated. The gapped $B$-phase emerges when Weyl node dipoles are about to be created. The WSM TaAs-family, a type-II WSM series Mo$_x$W$_{1-x}$Te$_2$-family, possible WSM La/LuBi$_{1-x}$ Sb$_x$Te$_3$ and topological crystalline insulators Sn$_{1-x}$Pb$_x$(Te,Se) are candidates to be manipulated into these critical states based on Majorana fermion models.

cond-mat.mes-hall↗

arXiv2017

Three-Dimensional Anisotropic Magnetoresistance in the Dirac Node-Line Material ZrSiSe

The family of materials defined as ZrSiX (X = S, Se, Te) has been established as Dirac node-line semimetals, and subsequent study is urgent to exploit the promising application of unusual magnetoresistance property. In this work, we systematically investigated the anisotropic magnetoresistance in the newly-discovered Dirac node-line material ZrSiSe. By applying a magnetic field of 3 T by a vector field, the three-dimensional (3D) magnetoresistance (MR) shows strong anisotropy. The MR ratio of maximum and minimum directions can reach 7 at 3 T and keeps increasing at the higher magnetic field. The anisotropic MR forms a butterfly-shaped curve, which indicates the quasi-2D electronic structures. This is further confirmed by the angular-dependent Shubnikov-de Haas (SdH) oscillations. The first-principles calculations establish the quasi-2D tubular-shaped Fermi surface near the X point in the Brillouin zone. Our findings shed light on the 3D mapping of MR and the potential applications in magnetic sensors based on ZrSiSe Dirac materials.

cond-mat.mes-hall↗

arXiv2017

Realization of Massive Relativistic Spin-3/2 Rarita-Schwinger Quasiparticle in Condensed Matter Systems

The spin-3/2 elementary particle, known as Rarita-Schwinger (RS) fermion, is described by a vector-spinor field ψ_{μα}, whose number of components is larger than its independent degrees of freedom (DOF). Thus the RS equations contain nontrivial constraints to eliminate the redundant DOF. Consequently the standard procedure adopted in realizing relativistic spin-1/2 quasi-particle is not capable of creating the RS fermion in condensed matter systems. In this work, we propose a generic method to construct a Hamiltonian which implicitly contains the RS constraints, thus includes the eigenstates and energy dispersions being exactly the same as those of RS equations. By implementing our 16X16 or 6X6 Hamiltonian, one can realize the 3 dimensional or 2 dimensional (2D) massive RS quasiparticles, respectively. In the non-relativistic limit, the 2D 6X6 Hamiltonian can be reduced to two 3X3 Hamiltonians which describe the positive and negative energy parts respectively. Due to the nontrivial constraints, this simplified 2D massive RS quasiparticle has an exotic property: it has vanishing orbital magnetic moment while its orbital magnetization is finite. Finally, we discuss the material realization of RS quasiparticle. Our study provides an opportunity to realize higher spin elementary fermions with constraints in condensed matter systems.

cond-mat.mes-hall↗

arXiv2017

Emergence of Topological Nodal Lines and Type II Weyl Nodes in Strong Spin--Orbit Coupling System InNbX2(X=S,Se)

Using first--principles density functional calculations, we systematically investigate electronic structures and topological properties of InNbX2 (X=S, Se). In the absence of spin--orbit coupling (SOC), both compounds show nodal lines protected by mirror symmetry. Including SOC, the Dirac rings in InNbS2 split into two Weyl rings. This unique property is distinguished from other dicovered nodal line materials which normally requires the absence of SOC. On the other hand, SOC breaks the nodal lines in InNbSe2 and the compound becomes a type II Weyl semimetal with 12 Weyl points in the Brillouin Zone. Using a supercell slab calculation we study the dispersion of Fermi arcs surface states in InNbSe2, we also utilize a coherent potential approximation to probe their tolernace to the surface disorder effects. The quasi two--dimensionality and the absence of toxic elements makes these two compounds an ideal experimental platform for investigating novel properties of topological semimetals.

cond-mat.mtrl-sci↗

arXiv2017

High Surface Conductivity of Fermi Arc Electrons in Weyl semimetals

Weyl semimetals (WSMs), a new type of topological condensed matter, are currently attracting great interest due to their unusual electronic states and intriguing transport properties such as chiral anomaly induced negative magnetoresistance, a semi--quantized anomalous Hall effect and the debated chiral magnetic effect. These systems are close cousins of topological insulators (TIs) which are known for their disorder tolerant surface states. Similarly, WSMs exhibit unique topologically protected Fermi arcs surface states. Here we analyze electron--phonon scattering, a primary source of resistivity in metals at finite temperatures, as a function of the shape of the Fermi arc where we find that the impact on surface transport is significantly dependent on the arc curvature and disappears in the limit of a straight arc. Next, we discuss the effect of strong surface disorder on the resistivity by numerically simulating a tight binding model with the presence of quenched surface vacancies using the Coherent Potential Approximation (CPA) and Kubo--Greenwood formalism. We find that the limit of a straight arc geometry is remarkably disorder tolerant, producing surface conductivity that is a factor of 50 larger of a comparable set up with surface states of TI. Finally, a simulation of the effects of surface vacancies on TaAs is presented, illustrating the disorder tolerance of the topological surface states in a recently discovered WSM material.

cond-mat.mes-hall↗

arXiv2017

First Principles Study of the Giant Magnetic Anisotropy Energy in Bulk Na4IrO4

In 5d transition metal oxides, novel properties arise from the interplay of electron correlations and spin--orbit interactions. Na4IrO4, where 5d transition-metal Ir atom occupies the center of the square-planar coordination environment, is synthesized. Based on density functional theory, we calculate its electronic and magnetic properties. Our numerical results show that the Ir-5d bands are quite narrow, and the bands around the Fermi level are mainly contributed by d_{xy},d_{yz} and d_{zx} orbitals. The magnetic easy-axis is perpendicular to the IrO4 plane, and the magnetic anisotropy energy (MAE) of Na4IrO4 is found to be very giant. We estimate the magnetic parameters by mapping the calculated total energy for different spin configurations onto a spin model. The next nearest neighbor exchange interaction J2 is much larger than other intersite exchange interactions and results in the magnetic ground state configuration. Our study clearly demonstrates that the huge MAE comes from the single-ion anisotropy rather than the anisotropic interatomic spin exchange. This compound has a large spin gap but very narrow spin-wave dispersion, due to the large single-ion anisotropy and relatively small exchange couplings. Noticing this remarkable magnetic feature originated from its highly isolated IrO4 moiety, we also explore the possiblity to further enhance the MAE.

cond-mat.mtrl-sci↗

arXiv2017

Nontrivial Berry phase and type II Dirac transport in layered material PdTe2

Here we report the evidence of the type II Dirac Fermion in the layered crystal PdTe2. The de Haas-van Alphen oscillations find a small Fermi pocket with a cross section of 0.077nm-2 with a nontrivial Berry phase. First-principal calculations reveal that it is originated from the hole pocket of a tilted Dirac cone. Angle Resolved Photoemission Spectroscopy demonstrates a type II Dirac cone featured dispersion. We also suggest PdTe2 is an improved platform to host the topological superconductors.

cond-mat.mes-hall↗

arXiv2016

Synthetic Weyl points in generalized parameter space and their topological properties

Weyl fermions1 do not appear in nature as elementary particles, but they are now found to exist as nodal points in the band structure of electronic and classical wave crystals. Novel phenomena such as Fermi arcs and chiral anomaly have fueled the interest of these topological points which are frequently perceived as monopoles in momentum space. Here, we demonstrate that generalized Weyl points can exist in a parameter space and we report the first observation of such nodal points in one-dimensional photonic crystals in the optical range. The reflection phase inside the band gap of a truncated photonic crystal exhibits vortexes in the parameter space where the Weyl points are defined and they share the same topological charges as the Weyl points. These vortexes guarantee the existence of interface states, the trajectory of which can be understood as "Fermi arcs" emerging from the Weyl nodes.

physics.optics↗