*J Phys Condens Matter ; 34(33)2022 Jun 17.*

##### RESUMO

Recently, the discovery of multiferroicity in pyrochlore-like compound Cu2OCl2has generated significant interest, and several studies have been performed in this area. This transition metal oxychloride is unique because the divalent copper atoms create anS=1/2correlated insulator and the pyrochlore lattice tends to frustrate spins. From neutron powder diffraction measurements, an incommensurate magnetic order of the ordering vectorq=(0.827,0,0)emerges below the Néel temperature of 70 K. At this temperature or slightly above, ferroelectricity (FE) or antiferroelectricity, accompanying a lattice distortion, has been observed. Experimentally, some discrepancies remain. In this paper, we report our first-principles simulation results by evaluating the possible lattice and spin spiral states. We found that theFdddstructure is not more stable thanFdd2(a), which is supported by our reexamination of the x-ray diffraction data. In addition, we find that after we include magnetism in the calculation, it predicts that theFdd2(a)lattice with a helical (proper screw) spin structure is energetically more stable than other spin configurations. Our results indicate charge-order-driven FE that subsequently induces magnetism.

*Nature ; 604(7907): 647-652, 2022 04.*

##### RESUMO

Quantum phases can be classified by topological invariants, which take on discrete values capturing global information about the quantum state1-13. Over the past decades, these invariants have come to play a central role in describing matter, providing the foundation for understanding superfluids5, magnets6,7, the quantum Hall effect3,8, topological insulators9,10, Weyl semimetals11-13 and other phenomena. Here we report an unusual linking-number (knot theory) invariant associated with loops of electronic band crossings in a mirror-symmetric ferromagnet14-20. Using state-of-the-art spectroscopic methods, we directly observe three intertwined degeneracy loops in the material's three-torus, T3, bulk Brillouin zone. We find that each loop links each other loop twice. Through systematic spectroscopic investigation of this linked-loop quantum state, we explicitly draw its link diagram and conclude, in analogy with knot theory, that it exhibits the linking number (2, 2, 2), providing a direct determination of the invariant structure from the experimental data. We further predict and observe, on the surface of our samples, Seifert boundary states protected by the bulk linked loops, suggestive of a remarkable Seifert bulk-boundary correspondence. Our observation of a quantum loop link motivates the application of knot theory to the exploration of magnetic and superconducting quantum matter.

*Sci Rep ; 11(1): 416, 2021 Jan 11.*

##### RESUMO

A Weyl semimetal has Weyl nodes that always come in pairs with opposite chiralities. Notably, different ways of connection between nodes are possible and would lead to distinct topologies. Here we identify their differences in many respects from two proposed models with different vorticities. One prominent feature is the behaviour of zeroth Landau levels (LLs) under magnetic field. We demonstrate that the magnetic tunneling does not always expel LLs from zero energy because the number of zero-energy modes is protected by the vorticity of the Weyl nodes, instead of the chirality. Other respects in disorder effects for weak (anti-)localization, surface Fermi arcs, and Weyl-node annihilation, are interesting consequences that await more investigation in the future.

*J Phys Condens Matter ; 33(50)2021 Oct 06.*

##### RESUMO

Dielectric anomaly observed in cubic Mn1.5Cr1.5O4around ferrimagnetic ordering temperature (TN) suggests a possible magneto-dielectric coupling in the system. This report confirms the presence of a weak but significant magneto-dielectric coupling in the system. Theab initiocalculations show a band gap of around 1.2 eV, with Fermi-level closer to the conduction band. The major features of conduction band nearest to the Fermi-level correspond todxzandd3z2-r2orbitals of Mn3+ion. Temperature-dependent neutron diffraction results show a rapid decay in structural parameters (lattice-striction and transition metal-oxygen bond length) aroundTN.We confirmed that these changes in structural parameters atTNare not related to structural transition but the consequences of orbital-ordering of Mn3+. The rapid decay in transition metal-oxygen bond length under internal magnetism of the system shows that magnetism could certainly manipulate the electric dipole moment and hence the dielectric constant of the system. Magneto-striction acts as a link between magnetic and dielectric properties.

*Phys Rev Lett ; 124(16): 166404, 2020 Apr 24.*

##### RESUMO

The nonlinear optical responses from topological semimetals are crucial in both understanding the fundamental properties of quantum materials and designing next-generation light sensors or solar cells. However, previous work focused on the optical effects from bulk states only, disregarding the responses from topological surface states. In this Letter, we propose a new surface-only photocurrent response from chiral Fermi arcs. Using the ideal topological chiral semimetal RhSi as a representative, we quantitatively compute the photogalvanic currents from Fermi arcs on different surfaces. By rigorous crystal symmetry analysis, we demonstrate that Fermi arc photogalvanic currents can be perpendicular to the bulk injection currents regardless of the choice of materials surface. We then generalize this finding to other cubic chiral space groups and predict material candidates. Our theory reveals a powerful notion where common crystalline symmetry can be used to completely disentangle bulk and surface optical responses in many conducting material families.

*Nature ; 578(7796): 545-549, 2020 02.*

##### RESUMO

Chirality is ubiquitous in nature, and populations of opposite chiralities are surprisingly asymmetric at fundamental levels1,2. Examples range from parity violation in the subatomic weak force to homochirality in biomolecules. The ability to achieve chirality-selective synthesis (chiral induction) is of great importance in stereochemistry, molecular biology and pharmacology2. In condensed matter physics, a crystalline electronic system is geometrically chiral when it lacks mirror planes, space-inversion centres or rotoinversion axes1. Typically, geometrical chirality is predefined by the chiral lattice structure of a material, which is fixed on formation of the crystal. By contrast, in materials with gyrotropic order3-6, electrons spontaneously organize themselves to exhibit macroscopic chirality in an originally achiral lattice. Although such order-which has been proposed as the quantum analogue of cholesteric liquid crystals-has attracted considerable interest3-15, no clear observation or manipulation of gyrotropic order has been achieved so far. Here we report the realization of optical chiral induction and the observation of a gyrotropically ordered phase in the transition-metal dichalcogenide semimetal 1T-TiSe2. We show that shining mid-infrared circularly polarized light on 1T-TiSe2 while cooling it below the critical temperature leads to the preferential formation of one chiral domain. The chirality of this state is confirmed by the measurement of an out-of-plane circular photogalvanic current, the direction of which depends on the optical induction. Although the role of domain walls requires further investigation with local probes, the methodology demonstrated here can be applied to realize and control chiral electronic phases in other quantum materials4,16.

*Science ; 365(6459): 1278-1281, 2019 09 20.*

##### RESUMO

Topological matter is known to exhibit unconventional surface states and anomalous transport owing to unusual bulk electronic topology. In this study, we use photoemission spectroscopy and quantum transport to elucidate the topology of the room temperature magnet Co2MnGa. We observe sharp bulk Weyl fermion line dispersions indicative of nontrivial topological invariants present in the magnetic phase. On the surface of the magnet, we observe electronic wave functions that take the form of drumheads, enabling us to directly visualize the crucial components of the bulk-boundary topological correspondence. By considering the Berry curvature field associated with the observed topological Weyl fermion lines, we quantitatively account for the giant anomalous Hall response observed in this magnet. Our experimental results suggest a rich interplay of strongly interacting electrons and topology in quantum matter.

*Nat Commun ; 9(1): 4153, 2018 10 08.*

##### RESUMO

Non-symmorphic crystals are generating great interest as they are commonly found in quantum materials, like iron-based superconductors, heavy-fermion compounds, and topological semimetals. A new type of surface state, a floating band, was recently discovered in the nodal-line semimetal ZrSiSe, but also exists in many non-symmorphic crystals. Little is known about its physical properties. Here, we employ scanning tunneling microscopy to measure the quasiparticle interference of the floating band state on ZrSiSe (001) surface and discover rotational symmetry breaking interference, healing effect and half-missing-type anomalous Umklapp scattering. Using simulation and theoretical analysis we establish that the phenomena are characteristic properties of a floating band surface state. Moreover, we uncover that the half-missing Umklapp process is derived from the glide mirror symmetry, thus identify a non-symmorphic effect on quasiparticle interferences. Our results may pave a way towards potential new applications of nanoelectronics.

*Nat Mater ; 17(11): 978-985, 2018 11.*

##### RESUMO

Chiral crystals are materials with a lattice structure that has a well-defined handedness due to the lack of inversion, mirror or other roto-inversion symmetries. Although it has been shown that the presence of crystalline symmetries can protect topological band crossings, the topological electronic properties of chiral crystals remain largely uncharacterized. Here we show that Kramers-Weyl fermions are a universal topological electronic property of all non-magnetic chiral crystals with spin-orbit coupling and are guaranteed by structural chirality, lattice translation and time-reversal symmetry. Unlike conventional Weyl fermions, they appear at time-reversal-invariant momenta. We identify representative chiral materials in 33 of the 65 chiral space groups in which Kramers-Weyl fermions are relevant to the low-energy physics. We determine that all point-like nodal degeneracies in non-magnetic chiral crystals with relevant spin-orbit coupling carry non-trivial Chern numbers. Kramers-Weyl materials can exhibit a monopole-like electron spin texture and topologically non-trivial bulk Fermi surfaces over an unusually large energy window.

*Sci Rep ; 8(1): 10540, 2018 Jul 12.*

##### RESUMO

We discuss first-principles topological electronic structure of noncentrosymmetric SrSi2 materials class based on the hybrid exchange-correlation functional. Topological phase diagram of SrSi2 is mapped out as a function of the lattice constant with focus on the semimetal order. A tunable double-Weyl Fermion state in Sr1-xCaxSi2 and Sr1-xBaxSi2 alloys is identified. Ca doping in SrSi2 is shown to yield a double-Weyl semimetal with a large Fermi arc length, while Ba doping leads to a transition from the topological semimetal to a gapped insulator state. Our study indicates that SrSi2 materials family could provide an interesting platform for accessing the unique topological properties of Weyl semimetals.

*Nanoscale Res Lett ; 13(1): 43, 2018 Feb 07.*

##### RESUMO

The abounding possibilities of discovering novel materials has driven enhanced research effort in the field of materials physics. Only recently, the quantum anomalous hall effect (QAHE) was realized in magnetic topological insulators (TIs) albeit existing at extremely low temperatures. Here, we predict that MPn (M =Ti, Zr, and Hf; Pn =Sb and Bi) honeycombs are capable of possessing QAH insulating phases based on first-principles electronic structure calculations. We found that HfBi, HfSb, TiBi, and TiSb honeycomb systems possess QAHE with the largest band gap of 15 meV under the effect of tensile strain. In low-buckled HfBi honeycomb, we demonstrated the change of Chern number with increasing lattice constant. The band crossings occurred at low symmetry points. We also found that by varying the buckling distance we can induce a phase transition such that the band crossing between two Hf d-orbitals occurs along high-symmetry point K2. Moreover, edge states are demonstrated in buckled HfBi zigzag nanoribbons. This study contributes additional novel materials to the current pool of predicted QAH insulators which have promising applications in spintronics.

*Phys Rev Lett ; 119(20): 206401, 2017 Nov 17.*

##### RESUMO

The theoretical proposal of chiral fermions in topological semimetals has led to a significant effort towards their experimental realization. In particular, the Fermi surfaces of chiral semimetals carry quantized Chern numbers, making them an attractive platform for the observation of exotic transport and optical phenomena. While the simplest example of a chiral fermion in condensed matter is a conventional |C|=1 Weyl fermion, recent theoretical works have proposed a number of unconventional chiral fermions beyond the standard model which are protected by unique combinations of topology and crystalline symmetries. However, materials candidates for experimentally probing the transport and response signatures of these unconventional fermions have thus far remained elusive. In this Letter, we propose the RhSi family in space group No. 198 as the ideal platform for the experimental examination of unconventional chiral fermions. We find that RhSi is a filling-enforced semimetal that features near its Fermi surface a chiral double sixfold-degenerate spin-1 Weyl node at R and a previously uncharacterized fourfold-degenerate chiral fermion at Γ. Each unconventional fermion displays Chern number ±4 at the Fermi level. We also show that RhSi displays the largest possible momentum separation of compensative chiral fermions, the largest proposed topologically nontrivial energy window, and the longest possible Fermi arcs on its surface. We conclude by proposing signatures of an exotic bulk photogalvanic response in RhSi.

*Phys Rev Lett ; 119(19): 196403, 2017 Nov 10.*

##### RESUMO

The first Weyl semimetal was recently discovered in the NbP class of compounds. Although the topology of these novel materials has been identified, the surface properties are not yet fully understood. By means of scanning tunneling spectroscopy, we find that NbP's (001) surface hosts a pair of Dirac cones protected by mirror symmetry. Through our high-resolution spectroscopic measurements, we resolve the quantum interference patterns arising from these novel Dirac fermions and reveal their electronic structure, including the linear dispersions. Our data, in agreement with our theoretical calculations, uncover further interesting features of the Weyl semimetal NbP's already exotic surface. Moreover, we discuss the similarities and distinctions between the Dirac fermions here and those in topological crystalline insulators in terms of symmetry protection and topology.

*Phys Rev Lett ; 119(15): 156401, 2017 Oct 13.*

##### RESUMO

Topological semimetals can be classified by the connectivity and dimensionality of the band crossings in momentum space. The band crossings of a Dirac, Weyl, or an unconventional fermion semimetal are zero-dimensional (0D) points, whereas the band crossings of a nodal-line semimetal are one-dimensional (1D) closed loops. Here we propose that the presence of perpendicular crystalline mirror planes can protect three-dimensional (3D) band crossings characterized by nontrivial links such as a Hopf link or a coupled chain, giving rise to a variety of new types of topological semimetals. We show that the nontrivial winding number protects topological surface states distinct from those in previously known topological semimetals with a vanishing spin-orbit interaction. We also show that these nontrivial links can be engineered by tuning the mirror eigenvalues associated with the perpendicular mirror planes. Using first-principles band structure calculations, we predict the ferromagnetic full Heusler compound Co_{2}MnGa as a candidate. Both Hopf link and chainlike bulk band crossings and unconventional topological surface states are identified.

*Phys Rev Lett ; 119(2): 026404, 2017 Jul 14.*

##### RESUMO

The recent proposal of the type-II Weyl semimetal state has attracted significant interest. In this Letter, we propose the concept of the three-dimensional type-II Dirac fermion and theoretically identify this new symmetry-protected topological state in the large family of transition-metal icosagenides, MA_{3} (M=V, Nb, Ta; A=Al, Ga, In). We show that the VAl_{3} family features a pair of strongly Lorentz-violating type-II Dirac nodes and that each Dirac node can be split into four type-II Weyl nodes with chiral charge ±1 via symmetry breaking. Furthermore, we predict that the Landau level spectrum arising from the type-II Dirac fermions in VAl_{3} is distinct from that of known Dirac or Weyl semimetals. We also demonstrate a topological phase transition from a type-II Dirac semimetal to a quadratic Weyl semimetal or a topological crystalline insulator via crystalline distortions.

*Sci Adv ; 3(6): e1603266, 2017 06.*

##### RESUMO

In quantum field theory, Weyl fermions are relativistic particles that travel at the speed of light and strictly obey the celebrated Lorentz symmetry. Their low-energy condensed matter analogs are Weyl semimetals, which are conductors whose electronic excitations mimic the Weyl fermion equation of motion. Although the traditional (type I) emergent Weyl fermions observed in TaAs still approximately respect Lorentz symmetry, recently, the so-called type II Weyl semimetal has been proposed, where the emergent Weyl quasiparticles break the Lorentz symmetry so strongly that they cannot be smoothly connected to Lorentz symmetric Weyl particles. Despite some evidence of nontrivial surface states, the direct observation of the type II bulk Weyl fermions remains elusive. We present the direct observation of the type II Weyl fermions in crystalline solid lanthanum aluminum germanide (LaAlGe) based on our photoemission data alone, without reliance on band structure calculations. Moreover, our systematic data agree with the theoretical calculations, providing further support on our experimental results.

*Sci Rep ; 7(1): 1688, 2017 05 10.*

##### RESUMO

Topological metals and semimetals (TMs) have recently drawn significant interest. These materials give rise to condensed matter realizations of many important concepts in high-energy physics, leading to wide-ranging protected properties in transport and spectroscopic experiments. It has been well-established that the known TMs can be classified by the dimensionality of the topologically protected band degeneracies. While Weyl and Dirac semimetals feature zero-dimensional points, the band crossing of nodal-line semimetals forms a one-dimensional closed loop. In this paper, we identify a TM that goes beyond the above paradigms. It shows an exotic configuration of degeneracies without a well-defined dimensionality. Specifically, it consists of 0D nexus with triple-degeneracy that interconnects 1D lines with double-degeneracy. We show that, because of the novel form of band crossing, the new TM cannot be described by the established results that characterize the topology of the Dirac and Weyl nodes. Moreover, triply-degenerate nodes realize emergent fermionic quasiparticles not present in relativistic quantum field theory. We present materials candidates. Our results open the door for realizing new topological phenomena and fermions including transport anomalies and spectroscopic responses in metallic crystals with nontrivial topology beyond the Weyl/Dirac paradigm.

*Nat Commun ; 7: 13643, 2016 12 05.*

##### RESUMO

The recent discovery of a Weyl semimetal in TaAs offers the first Weyl fermion observed in nature and dramatically broadens the classification of topological phases. However, in TaAs it has proven challenging to study the rich transport phenomena arising from emergent Weyl fermions. The series MoxW1-xTe2 are inversion-breaking, layered, tunable semimetals already under study as a promising platform for new electronics and recently proposed to host Type II, or strongly Lorentz-violating, Weyl fermions. Here we report the discovery of a Weyl semimetal in MoxW1-xTe2 at x=25%. We use pump-probe angle-resolved photoemission spectroscopy (pump-probe ARPES) to directly observe a topological Fermi arc above the Fermi level, demonstrating a Weyl semimetal. The excellent agreement with calculation suggests that MoxW1-xTe2 is a Type II Weyl semimetal. We also find that certain Weyl points are at the Fermi level, making MoxW1-xTe2 a promising platform for transport and optics experiments on Weyl semimetals.

*Phys Rev Lett ; 116(9): 096801, 2016 Mar 04.*

##### RESUMO

A Weyl semimetal is a new state of matter that hosts Weyl fermions as quasiparticle excitations. The Weyl fermions at zero energy correspond to points of bulk-band degeneracy, called Weyl nodes, which are separated in momentum space and are connected only through the crystal's boundary by an exotic Fermi arc surface state. We experimentally measure the spin polarization of the Fermi arcs in the first experimentally discovered Weyl semimetal TaAs. Our spin data, for the first time, reveal that the Fermi arcs' spin-polarization magnitude is as large as 80% and lies completely in the plane of the surface. Moreover, we demonstrate that the chirality of the Weyl nodes in TaAs cannot be inferred by the spin texture of the Fermi arcs. The observed nondegenerate property of the Fermi arcs is important for establishing its exact topological nature, which reveals that spins on the arc form a novel type of 2D matter. Additionally, the nearly full spin polarization we observed (â¼80%) may be useful in spintronic applications.

*Nat Commun ; 7: 10735, 2016 Feb 25.*

##### RESUMO

Weyl semimetals provide the realization of Weyl fermions in solid-state physics. Among all the physical phenomena that are enabled by Weyl semimetals, the chiral anomaly is the most unusual one. Here, we report signatures of the chiral anomaly in the magneto-transport measurements on the first Weyl semimetal TaAs. We show negative magnetoresistance under parallel electric and magnetic fields, that is, unlike most metals whose resistivity increases under an external magnetic field, we observe that our high mobility TaAs samples become more conductive as a magnetic field is applied along the direction of the current for certain ranges of the field strength. We present systematically detailed data and careful analyses, which allow us to exclude other possible origins of the observed negative magnetoresistance. Our transport data, corroborated by photoemission measurements, first-principles calculations and theoretical analyses, collectively demonstrate signatures of the Weyl fermion chiral anomaly in the magneto-transport of TaAs.