Absence Of Spin-orbit Coupling Research Articles

Ti3O MOenes: Quantum Spin Hall Effect and Promising Semiconductors for Light-Harvesting.

The continuous pursuit of novel two-dimensional (2D) materials with intriguing properties has been a driving force in advancing various scientific and technological frontiers. Here, based on a wide range of first-principles calculations, we predicted the existence of a novel family of 2D transition-metal oxides, the Ti3O MOenes (MXene-like 2D transition oxides), and determined its distinctive electronic and topological properties. A pair of 2D antiferromagnetic (AFM) Dirac points precisely located at the Fermi level in the absence of spin-orbit coupling (SOC) is observed in the 1T-Ti3O monolayer. Moreover, upon halogenation on a bare monolayer, 1T-Ti3OCl3 and 1T-Ti3OBr3 monolayers display the quantum spin Hall (QSH) effect with nontrivial helical edge states within the gapless bulk states. Specifically, single layer 1T-Ti3OF3 behaves as an indirect semiconductor with a gap of 0.81 eV, exhibiting a strong light-harvesting capability. The indirect-gap feature can be switched to a direct one by only exerting a small tensile strain of 1.5%. These findings broaden emerging phenomena in a rich family of MOenes, suggesting a novel platform for the development of next-generation nanodevices.

Endless Dirac nodal lines and high mobility in kagome semimetal Ni3In2Se2 : a theoretical and experimental study

Kagome-lattice crystal is crucial in quantum materials research, exhibiting unique transport properties due to its rich band structure and the presence of nodal lines and rings. Here, we investigate the electronic transport properties and perform first-principles calculations for Ni3In2Se2kagome topological semimetal. First-principles calculations of the band structure without the inclusion of spin-orbit coupling (SOC) shows that three bands are crossing the Fermi level (EF), indicating the semi-metallic nature. With SOC, the band structure reveals a gap opening of the order of 10 meV.Z2index calculations suggest the topologically nontrivial natures (ν0;ν1ν2ν3) = (1;111) both without and with SOC. Our detailed calculations also indicate six endless Dirac nodal lines and two nodal rings with aπ-Berry phase in the absence of SOC. The temperature-dependent resistivity is dominated by two scattering mechanisms:s-dinterband scattering occurs below 50 K, while electron-phonon (e-p) scattering is observed above 50 K. The magnetoresistance (MR) curve aligns with the theory of extended Kohler's rule, suggesting multiple scattering origins and temperature-dependent carrier densities. A maximum MR of 120% at 2 K and 9 T, with a maximum estimated mobility of approximately 3000 cm2V-1s-1are observed. Ni3In2Se2is an electron-hole compensated topological semimetal, as we have carrier density of electron (ne) and hole (nh) arene≈nh, estimated from Hall effect data fitted to a two-band model. Consequently, there is an increase in the mobility of electrons and holes, leading to a higher carrier mobility and a comparatively higher MR. The quantum interference effect leading to the two dimensional (2D) weak antilocalization effect (-σxx∝ln(B)) manifests as the diffusion of nodal line fermions in the 2D poloidal plane and the associated encircling Berry flux of nodal-line fermions.

Fermi Surface Spin Texture and Topological Superconductivity in Spin-Orbit Free Noncollinear Antiferromagnets.

We explore the relationship among the magnetic ordering in real space, the resulting spin texture on the Fermi surface, and the related superconducting gap structure in noncollinear antiferromagnetic metals without spin-orbit coupling. Via a perturbative approach, we show that noncollinear magnetic ordering in a metal can generate momentum-dependent spin texture on its Fermi surface, even in the absence of spin-orbit coupling, if the metal has more than three sublattices in its magnetic unit cell. Thus, our theory naturally extends the idea of altermagnetism to noncollinear spin structures. When superconductivity is developed in a magnetic metal, as the gap-opening condition is strongly constrained by the spin texture, the nodal structure of the superconducting state is also enforced by the magnetism-induced spin texture. Taking the noncollinear antiferromagnet on the kagome lattice as a representative example, we demonstrate how the Fermi surface spin texture induced by noncollinear antiferromagnetism naturally leads to odd-parity spin-triplet superconductivity with nontrivial topological properties.

Magnon Orbital Nernst Effect in Honeycomb Antiferromagnets without Spin-Orbit Coupling.

Recently, topological responses of magnons have emerged as a central theme in magnetism and spintronics. However, resulting Hall responses are typically weak and infrequent, since, according to present understanding, they arise from effective spin-orbit couplings, which are weaker compared to the exchange energy. Here, by investigating transport properties of magnon orbital moments, we predict that the magnon orbital Nernst effect is an intrinsic characteristic of the honeycomb antiferromagnet and therefore, it manifests even in the absence of spin-orbit coupling. For the electric detection, we propose an experimental scheme based on the magnetoelectric effect. Our results break the conventional wisdom that the Hall transport of magnons requires spin-orbit coupling by predicting the magnon orbital Nernst effect in a system without it, which leads us to envision that our work initiates the intensive search for various magnon Hall effects in generic magnetic systems with no reliance on spin-orbit coupling.

Nontrivial Topological Phases in Ternary Borides M2XB2 (M=W, Mo; X=Co, Ni)

The nontrivial band topologies protected by certain symmetries have attracted significant interest in condensed matter physics. The discoveries of nontrivial topological phases in real materials provide a series of archetype materials to further explore the topological physics. Ternary borides M2XB2 (M = W, Mo; X = Co, Ni) have been widely investigated as the wear-resistant and high-hardness materials. Based on first-principles calculations, we find the nontrivial topological properties in these materials. Taking W2NiB2 as an example, this material shows the nodal line semimetal state in the absence of spin-orbit coupling. Two types of nodal lines appear near the Fermi level simultaneously. One is protected by the combined space-inversion and time-reversal symmetry, and the other is by the mirror symmetry. Part of these two-type nodal lines form nodal chains. When spin-orbit coupling is included, these nodal lines are fully gapped and the system becomes a strong topological insulator with nontrivial Z 2 index (1;000). Our calculations demonstrate that a nontrivial spin-momentum locked surface Dirac cone appears on the (1¯10) surface. We also find that other isostructural ternary borides Mo2NiB2, Mo2CoB2, and W2CoB2 possess similar topological band structures. Therefore, our work not only enriches the understanding of band topology for ternary borides, but also lays the foundation for the further study of topological phases manipulation and potential spintronic applications in realistic materials.

Single crystal synthesis and characterization of proposed eight-fold degenerate topological material Bi2PdO4

Materials with nonsymmorphic symmetries have numerous applications and have recently come to the forefront as potentially containing novel topological states of matter, such as eight-fold fermions. In this paper, we report the single crystal growth of eight-fold degenerate topological material, Bi2PdO4 via melt-growth technique. The structural properties and chemical composition are confirmed by X-ray diffraction (XRD) and energy-dispersive x-ray analysis studies, respectively. Powder XRD shows that Bi2PdO4 crystallizes in the tetragonal P4/ncc (#130) type structure which is made up of PdO4 square planar units along the c direction. Because of the decreasing trend of magnetization with field, this sample exhibits room temperature diamagnetism. Our temperature dependent resistivity measurement suggests the semiconducting nature of the compound with an estimated band gap of ∼153 meV from Arrhenius fitting. Our Raman spectroscopy data shows peak shifting with decreasing temperature from 300 K to 100 K. Our density functional theory calculation suggests eightfold band crossing at the A point. From our DFT calculations, we determined a band gap of 176 meV in the absence of Spin-Orbit Coupling (SOC) and 180 meV with SOC. This aligns with our experimental observations. Finally, our present study provides a new direction for further transport and spectroscopic investigation in this compound.

Two-dimensional antiferromagnetic nodal-line semimetal and spin Hall effect in MnC4

Nodal-line semimetals, characterized by Dirac-like crossings along one dimensional k-space lines, represent a unique class of topological materials. In this study, we investigate the intriguing properties of room-temperature antiferromagnetic MnC4 and its nodal-line features both with and without spin–orbit coupling (SOC). In the absence of SOC, we identify a doubly degenerate Dirac-nodal line, robustly protected by a combination of time-reversal, mirror, and partial-translation symmetries. Remarkably, this nodal line withstands various external perturbations, including isotropic and anisotropic strain, and torsional deformations, due to the ionic-like bonding between Mn atoms and C clusters. With the inclusion of SOC, we observe a distinctive quasi-Dirac-nodal line that emerges due to the interplay between antiferromagnetism and SOC-induced spin-rotation symmetry breaking. Finally, we observed a robust spin Hall conductivity that aligns with the energy range where the quasi-nodal line appears. This study presents a compelling example of a robust symmetry-protected Dirac-nodal line antiferromagnetic monolayer, which has potential for applications in next-generation spintronic devices.

Biaxial strain modulated electronic structures of layered two-dimensional MoSiGeN4 Rashba systems.

The two-dimensional (2D) MA2Z4 family has received extensive attention in manipulating its electronic structure and achieving intriguing physical properties. However, engineering the electronic properties remains a challenge. Herein, based on first-principles calculations, we systematically investigate the effect of biaxial strains on the electronic structure of 2D Rashba MoSiGeN4 (MSGN), and further explore how the interlayer interactions affect the Rashba spin splitting (RSS) in such strained layered MSGN systems. After applying biaxial strains, the band gap decreases monotonically with increasing tensile strains but increases when the compressive strains are applied. An indirect-direct-indirect band gap transition is induced by applying a moderate compressive strain (<5%) in the MSGN systems. Due to the symmetry breaking and moderate spin-orbit coupling (SOC), the monolayer MSGN possesses an isolated RSS near the Fermi level, which could be effectively regulated to the Lifshitz-type spin splitting (LSS) by biaxial strain. For instance, the LSS ← RSS → LSS transformation of the Fermi surface is presented in the monolayer and a more complex and changeable LSS ← RSS → LSS → RSS evolution is observed in bilayer and trilayer MSGN systems as the biaxial strain varies from -8% to 12%, which actually depends on the appearance, variation, and vanish of the Mexican hat band in the absence of SOC under different strains. The contribution of the Mo-dz2 orbital hybridized with the N-pz orbital in the highest valence band plays a dominant role in band evolution under biaxial strains, where the RSS → LSS evolution corresponds to the decreased Mo-dz2 orbital contribution. Our study highlights the biaxial strain controllable RSS, in particular the introduction and even the evolution of LSS near the Fermi surface, which makes the strained MSGN systems promising candidates for future applications in spintronic devices.

Two-dimensional quadratic Weyl points, nodal loops, and spin-orbit Dirac points in PtS, PtSe, and PtTe monolayers.

Topological quasiparticles have garnered significant research attention in condensed matter physics. However, they are exceedingly rare in two-dimensional systems, particularly those hosting unconventional topological quasiparticles. In this work, employing first-principles calculations and symmetry analysis, we demonstrate that PtS, PtSe, and PtTe monolayers serve as high-quality two-dimensional topological semimetal materials. These materials exhibit multiple types of topological quasiparticles around the Fermi level in the absence of spin-orbit coupling, such as conventional linear Weyl points and unconventional quadratic Weyl points in the PtS monolayer, as well as nodal loops in PtSe and PtTe monolayers. When spin-orbit coupling (SOC) is introduced, a tiny gap opens, transforming the systems into quantum spin hall insulators. Simultaneously, three spin-orbit Dirac points, robust against SOC, appear at the X, Y, and M points. We illustrate the symmetry protection, low-energy effective model, and edge states of these topological states. Our work provides an excellent material platform for studying novel two-dimensional topological quasiparticles and topological insulators.

High Chern numbers in a perovskite-derived dice lattice (LaXO3)3/(LaAlO3)3(111) with X = Ti, Mn and Co

The dice lattice, containing a stack of three triangular lattices, has been proposed to exhibit nontrivial flat bands with nonzero Chern numbers, but unlike the honeycomb lattice it is much less studied. By employing density-functional theory (DFT) calculations with an on-site Coulomb repulsion term, we explore systematically the electronic and topological properties of (LaXO3)3/(LaAlO3)3(111) superlattices with X = Ti, Mn and Co, where a LaAlO3 trilayer spacer confines the LaXO3 (LXO) dice lattice. In the absence of spin-orbit coupling (SOC) with symmetry constrained to P3, the ferromagnetic (FM) phase of the LXO(111) trilayers exhibits a half-metallic band structure with multiple Dirac crossings and coupled electron-hole pockets around the Fermi energy. Symmetry lowering induces a significant rearrangement of bands and triggers a metal-to-insulator transition. Inclusion of SOC leads to a substantial anomalous Hall conductivity (AHC) around the Fermi energy reaching values up to sim -3e^2/h for X = Mn and Co in P3 symmetry and both in- and out-of-plane magnetization directions in the first case and along [001] in the latter. The dice lattice emerges as a promising playground to realise nontrivial topological phases with high Chern numbers.

Degeneracy Removal of Spin Bands in Collinear Antiferromagnets with Non-Interconvertible Spin-Structure Motif Pair.

Energy bands in antiferromagnets are supposed to be spin degenerate in the absence of spin-orbit coupling (SOC). Recent studies [Physical Review B 102, 01 4422 (2020)] identified formal symmetry conditions for antiferromagnetic crystals in which this degeneracy can be lifted - spin splitting - even in the vanishing SOC (i.e., non-relativistic) limit. Materials having such symmetries could enable spin-split antiferromagnetic spintronics without the burden of using heavy atom compounds. However, the symmetry conditions that involve spin and magnetic symmetry are not always effective as practical material selection filters. Furthermore, these symmetry conditions do not readily disclose trends in the magnitude and momentum dependence of the spin splitting energy. Here, we show that the formal symmetry conditions enabling spin-split antiferromagnets can be interpreted in terms of local motif pairs, such as octahedra or tetrahedra, each carrying opposite magnetic moments. Collinear antiferromagnets with such spin-structure motif pair whose components interconvert by neither translation nor spatial inversion will show spin splitting. Such a real-space motif-based approach enables an easy way to identify and design materials (illustrated in real example materials) having spin splitting without the need for spin-orbit coupling and offers insights into the momentum dependence and magnitude of the spin splitting. This article is protected by copyright. All rights reserved.

Magnetic high-order topological insulator in 2D layered CrOCl

High-order topological insulators (HOTIs) have garnered significant interest in recent years due to their unique properties, but their material realization has thus far been limited to those protected by Cn (n = 3,4,6) rotation symmetry and to nonmagnetic crystals. In this study, we propose a HOTI in a recently synthesized two-dimensional (2D) magnetic material, CrOCl. Our findings reveal that the material's ground state, which has ferromagnetic ordering, features corner states carrying a quantized fractional charge. These states are enabled by a twofold rotation symmetry (C2z) and are robust against spin-orbital coupling (SOC). The corner states in CrOCl are distinct from those in nonmagnetic examples and even in magnetic examples, as they can achieve 100% spin polarization in the presence or absence of SOC. Remarkably, the corner states in CrOCl are also robust against layer stacking, symmetry breaking, and even magnetization. Furthermore, under a vertical electric field, the material undergoes a phase transition from HOTI to “hidden high-order topological insulator” phase, with the corner states submerged into edge or bulk states. Our study not only highlights the HOTI properties of 2D CrOCl, but also promotes it as a concrete material platform for exploring the intriguing physics of magnetic HOTIs. We also discuss possible experimental detections and applications of this material, which may pave the way for new advancements in materials sciences and condensed-matter physics.

Topological nodal lines in bulk and monolayer W2O3I4

By means of first-principles calculations, we study the topological nontrivial electronic structures and lattice dynamics of bulk and monolayer ${\mathrm{W}}_{2}{\mathrm{O}}_{3}{\mathrm{I}}_{4}$. We find that both of them are nodal-line semimetals in the absence of spin-orbit coupling (SOC), in which the nodal lines are induced by the band inversion between conduction and valence bands contributed by W $d$ and I p orbitals. Moreover, ${\mathrm{W}}_{2}{\mathrm{O}}_{3}{\mathrm{I}}_{4}$ bulk and monolayer exhibit excellent mechanical and thermal stability. By studying the external field modulation of topological nodal lines without SOC effect in monolayer ${\mathrm{W}}_{2}{\mathrm{O}}_{3}{\mathrm{I}}_{4}$, we find that the nodal lines are extremely robust against the biaxial strain but destroyed under vertical electric field due to the breaking of horizonal mirror symmetry. It is studied that the SOC effect here is large and non-negligible, and after considering the SOC effect, ${\mathrm{W}}_{2}{\mathrm{O}}_{3}{\mathrm{I}}_{4}$ bulk and monolayer undergo change of topological state from a topological nodal-line semimetal to a topological insulator. Our work not only extends the member of inorganic three-dimensional and two-dimensional topological semimetals library but also provides a prototype material candidate to investigate the double nodal-line surface states.

Emerging Weyl Semimetal States in Ternary TaPxAs1−x Alloys: Insights from Electronic and Topological Analysis

AbstractThis study presents a thorough analysis of the electronic structures of the TaPxAs1−x series of compounds, which are of significant interest due to their potential as topological materials. Using a combination of first principles and Wannier‐based tight‐binding methods, this study investigates both the bulk and surface electronic structures of the compounds for varying compositions (x = 0, 0.25, 0.50, 0.75, 1), with a focus on their topological properties. By using chirality analysis, (111) surface electronic structure analysis, and surface Fermi arcs analysis, it is established that the TaPxAs1−x compounds exhibit topologically nontrivial behavior, characterized as Weyl semimetals (WSMs). The effect of spin–orbit coupling (SOC) on the topological properties of the compounds is further studied. In the absence of SOC, the compounds exhibit linearly dispersive fourfold degenerate points in the first Brillouin zone (FBZ) resembling Dirac semimetals. However, the introduction of SOC induces a phase transition to WSM states, with the number and position of Weyl points (WPs) varying depending on the composition of the alloy. For example, TaP has 12 WPs in the FBZ. The findings provide novel insights into the electronic properties of TaPxAs1−x compounds and their potential implications for the development of topological materials for various technological applications.

Topological semimetal phases in a family of monolayer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) with abundant nodal lines and nodes

The electronic and topological properties of single-layer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) materials have been studied with the aid of first principles calculations. This kind of materials belong to topological semimetals (TMs) with abundant nodal lines and nodes. Considering their similar properties, we focus on the analysis of Ta3SnTe6 and Ta3SiSe6. The presence of spin–orbit coupling (SOC) leads to the transition from type-I nodal lines to Dirac points as well as the disappear of type-II Dirac points. The three-dimensional (3D) plot of the band structure reproduces vividly the characteristics of nodes and nodal lines. The appearance of the flat bands in (110) edge states further confirm their nontrivial topological properties. We also explore the relationship among different nodal lines (nodes), crystal symmetry and SOC. The type-I nodal lines are protected by Mz and Mỹ symmetry in the absence of SOC. Symmetry breaking leads to band splitting even in the presence of SOC. The single-layer X3YZ6 can be used as candidates for two-dimensional (2D) Dirac materials and provide a platform for further study of interesting physical phenomena.

Stoichiometry and spin-orbit coupling in Mn–Pt–Sn Heusler compound

This study uses density functional theory implemented in the Vienna ab initio simulation package (VASP) software to examine the impact of spin-orbit coupling (SOC) on the electronic and magnetic properties of the inverse tetragonal Heusler compound Mn1.5PtSn with various spin orientations. Regardless of the presence or absence of SOC, it has been found that the ferrimagnetic configuration is more stable at the ground state than the ferromagnetic and antiferromagnetic one. The SOC influences the ground state energy of the compounds. The exchange coupling parameters, density of states, bandstructure plots, charge density distribution, and Bader charge analysis help in understanding the magnetic and electronic properties of the system. The high spin-polarization in the vicinity of the Fermi level and the low magnetocrystalline anisotropy energy obtained for the stable ferrimagnetic configuration opens up the possibility of tuning the system for spin-transfer-torque based device applications, like magnetic recording heads.

Selection rules for ultrafast laser excitation and detection of spin correlation dynamics in a cubic antiferromagnet

Exchange interactions determine the correlations between microscopic spins in magnetic materials. Probing the dynamics of these spin correlations on ultrashort length and time scales is, however, rather challenging, since it requires simultaneously high spatial and high temporal resolution. Recent experimental demonstrations of laser-driven two-magnon modes---zone-edge excitations in antiferromagnets governed by exchange coupling---posed questions about the microscopic nature of the observed spin dynamics, the mechanism underlying its excitation, and their macroscopic manifestation enabling detection. Here, on the basis of a simple microscopic model, we derive the selection rules for cubic systems that describe the polarization of pump and probe pulses required to excite and detect dynamics of nearest-neighbor spin correlations and can be employed to isolate such dynamics from other magnetic excitations and magneto-optical effects. We show that laser-driven spin correlations contribute to optical anisotropy of the antiferromagnet even in the absence of spin-orbit coupling. In addition, we highlight the role of subleading anisotropy in the spin system and demonstrate that the dynamics of the antiferromagnetic order parameter occurs only in next-to-leading order, determined by the smallness of the magnetic anisotropy as compared to the isotropic exchange interactions in the system. We expect that our results will stimulate and support further studies of magnetic correlations on the shortest length and time scales.

Modifications of Tanabe-Sugano d6 Diagram Induced by Radical Ligand Field: Ab Initio Inspection of a Fe(II)-Verdazyl Molecular Complex.

Quantum entanglement between the spin states of a metal center and radical ligands is suggested in an iron(II) [Fe(dipyvd)2]2+ compound (dipyvd = 1-isopropyl-3,5-dipyridil-6-oxoverdazyl). Wave function ab initio (Difference Dedicated Configuration Interaction, DDCI) inspections were carried out to stress the versatility of local spin states. We named this phenomenon excited state spinmerism, in reference to our previous work (see Roseiro et al., ChemPhysChem 2022, e202200478) where we introduced the concept of spinmerism as an extension of mesomerism to spin degrees of freedom. The construction of localized molecular orbitals allows for a reading of the wave functions and projections onto the local spin states. The low-energy spectrum is well-depicted by a Heisenberg picture. A 60 cm-1 ferromagnetic interaction is calculated between the radical ligands with the Stotal = 0 and 1 states largely dominated by a local low-spin SFe = 0. In contrast, the higher-lying Stotal = 2 states are superpositions of the local SFe = 1 (17%, 62%) and SFe = 2 (72%, 21%) spin states. Such mixing extends the traditional picture of a high-field d6 Tanabe-Sugano diagram. Even in the absence of spin-orbit coupling, the avoided crossing between different local spin states is triggered by the field generated by radical ligands. This puzzling scenario emerges from versatile local spin states in compounds which extend the traditional views in molecular magnetism.

Recipe for higher order topology on the triangular lattice

We present a recipe for an electronic two-dimensional (2D) higher order topological insulator (HOTI) on a triangular lattice that can be realized in a large family of materials. The essential ingredient is mirror symmetry breaking, which allows for a finite quadrupole moment and trivial ${\mathbb{Z}}_{2}$ index. The competition between spin-orbit coupling and the symmetry-breaking terms gives rise to four topologically distinct phases; the HOTI phase appears when symmetry breaking dominates, including in the absence of spin-orbit coupling. We identify triangular monolayer adsorbate systems on the (111) surface of zincblende/diamond type substrates as ideal material platforms and predict the HOTI phase for $X=(\mathrm{Al},\mathrm{B},\mathrm{Ga})$ on SiC.

Superconducting topological Dirac semimetals: P6/m−Si6 and P6/m−NaSi6

We theoretically propose that hexagonal silicon-based crystals, $P6/m$-Si$_6$ and $P6/m$-NaSi$_6$, are topological Dirac semimetals with superconducting critical temperatures of 12 K and 13 K, respectively, at ambient pressure. Band inversion occurs with the Fu-Kane topological invariant $\mathbb{Z}_2=1$, even in the absence of spin-orbit coupling. The Dirac nodes protected by $C_6$ crystal rotational symmetry remain gapless with spin-orbit coupling. Using first-principles calculations, we find pressure-induced topological phase transitions for $P6/m$-Si$_6$ and $P6/m$-NaSi$_6$ with critical external pressures of 11.5 GPa and 14.9 GPa, respectively. Above the critical pressures, the Dirac bands are gapped with $\mathbb{Z}_2=0$, while the superconducting states and the crystal symmetries are retained.Our results may shed light into a search for silicon-based topological materials with superconductivity.