Xiao-Ping Li

The band complex formed by multiple topological states has attracted extensive attention for the emergent properties produced by the interplay among the constituent states. Here, based on group theory analysis, we present a scheme for rapidly identifying the Weyl-Dirac nodal lines (a complex of Weyl and Dirac nodal lines) in bosonic systems. We find only 5 of the 230 space groups host Weyl-Dirac nodal line phonons. Notably, the Dirac nodal line resides along the high-symmetry line, whereas the Weyl nodal line is distributed on the high-symmetry plane and is interconnected with the Dirac nodal line, jointly forming a composite nodal network structure. Unlike traditional nodal nets, this nodal network exhibits markedly distinct surface states on different surfaces, which can be attributed to the fundamental differences in the topological properties between the Weyl and Dirac nodal lines. This unique property thus allows the material to present distinct surface states in a termination-selective manner. Furthermore, by first-principles calculations, we identify the materials NdRhO$_{3}$ and ZnSe$_{2}$O$_{5}$ as candidate examples to elaborate the Weyl-Dirac nodal line and their related topological features. Our work provides an insight for exploring and leveraging topological properties in systems with coexisting multiple topological states.

Anomalous transports, including the anomalous Hall effect (AHE) and anomalous Nernst effect (ANE), are typical manifestations of time-reversal-symmetry-breaking responses in materials. In general, the two Hall states with opposite Hall conductivities can be regarded as time-reversal pairs coupled to magnetic order, and switching between them relies on reversing the magnetization via an external magnetic field or electric current. Here, we introduce a approach for manipulating anomalous transport through crystal symmetry engineering in two-dimensional (2D) altermagnetic systems. Based on symmetry analysis, we demonstrate that 2D altermagnets (AM) with out-of-plane Néel vectors will not host any anomalous Hall transport. Remarkably, breaking the symmetry connecting the two magnetic sublattices, an anomalous Hall response can emerge immediately, and the signs of the anomalous Hall and anomalous Nernst conductivities can be flexibly controlled by the symmetry-breaking term, thereby realizing tunable sign-reversible anomalous transport. Furthermore, the feasibility of the theoretical scheme is further verified by explicit lattice-model construction. Using first-principles calculations, we investigate the realization of crystal symmetry-controlled anomalous transport in a 2D AM material Cr$_{2}$O$_{2}$. The results indicate that Cr$_{2}$O$_{2}$ with out-of-plane Néel vectors can sequentially exhibit the AHE and quantum anomalous Hall effect (QAHE) under continuous uniaxial strain. Interestingly, the sign reversal between these two effects can be achieved by simply rotating the strain direction by C$_{4z}$ symmetry. The corresponding ANE and its sign reversal are also revealed. Our findings provide a new strategy to manipulate anomalous transport, and should have significant potential applications.

We propose ferroelectric layer sliding as a new approach to realize and manipulate topological quantum states in two-dimensional (2D) bilayer magnetic van der Waals materials. We show that stacking monolayer ferromagnetic topological states into layer-spin-locked bilayer antiferromagnetic structures, and introducing sliding ferroelectricity leads to asynchronous topological evolution of different layers (spins) owing to the existence of polarization potentials, thereby giving rise to rich layer-resolved topological phases. As a specific example, by means of a lattice model, we show that a bilayer magnetic 2D second order topological insulator (SOTI) reveals an unrecognized spin-hybrid-order topological insulator after undergoing ferroelectric sliding. Interestingly, in such a phase, the spin-up (top layer) and spin-down (bottom layer) channels exhibit first-order and second-order topological properties, respectively. Moreover, other topological phases such as the SOTI, quantum spin Hall insulator, quantum anomalous Hall insulator, and trivial insulator, can also emerge through changes in the parameters of the system; and the relevant topological indices are also discussed. In terms of materials, based on first principles calculations, we predict the material ScI_{2} can serve as an ideal platform to realize our proposal. Further, we predict that the anomalous Nernst effect of these several topological phases exhibits distinct differences, and therefore can be used as a signal for experimental probing.

Magnetic anisotropy is a key physical parameter for the miniaturization of magnetic information storage, and developing nanomaterials with high magnetic anisotropy is of high significance to magnetic storage technology. Among them, single-molecule magnets (SMMs) are of interest for high-density magnetic storage. Here, using first-principles calculations, we designed a series of Ir2Bnq (n = 6–10, q = 0, ±1) clusters featuring inverse sandwich structures and identified Ir2B8 to be the global minimum. As a stable and aromatic SMM, the inverse-sandwiched Ir2B8 carries a magnetic anisotropy energy (MAE) of 93.43 meV. By taking the advantage of Ir2 symmetrically locked on two sides B8 ring and the lowest energy in the inverse sandwich structure of Ir2B8, the high MAE can be maintained at high temperature as 700 K. In contrast to the reported Ir2 loaded on one side of a two-dimensional molecule/material, the direction of Ir2 is prone to be tilted with physical perturbation and the MAE could not be well preserved. Furthermore, when Ir2B8 is encapsulated in two different carbon nanotubes, the high MAE could be well preserved (97.10 meV) or even enlarged (145.50 meV). This work establishes a unique framework for designing high-temperature stable SMMs with superior performance.

According to the theory of group representations, the types of band degeneracy can be divided into accidental degeneracy and essential degeneracy. The essentially degenerate nodal lines (NLs) are typically resided on the high-symmetry lines of the Brillouin zone. Here, we propose a type of NL in two dimension that is essentially degenerate but is hidden within the high-symmetry planes, making it less observable, dubbed a hidden-essential nodal line (HENL). The existence of HENL is guaranteed as long as the system hosts a horizontal glide-mirror symmetry, hence such NLs can be widely found in both non-magnetic and magnetic systems. We perform an exhaustive search over all 528 magnetic layer groups (MLGs) for HENL that can be enforced by glide-mirror symmetry with both spinless and spinfull systems. We find that 122 candidate MLGs host spinless HENL, while 63 candidate MLGs demonstrate spinful HENL. In addition, we reveal that horizontal mirror and time-reversal symmetry in type-II and type-IV MLGs with spin-orbital coupling can enforce HENL formed. The 15 corresponding candidate MLGs have also been presented. Furthemore, we derive a few typical lattice models to characterize the existence for the HENL. For specific electronic fillings in real materials, namely 4$N$+2 in spinless systems (and 2$N$+1 in spinful systems), the presence of the HENLs in candidate MLGs is required regardless of the details of the systems. Using \emph{ab-initio} calculations, we further identify possible material candidates that realize spinless and spinful HENL. Moreover, spinful HENLs exhibit a novel persistent spin texture wih the characteristic of momentum-independent spin configuration. Our findings uncover a new type of topological semimetal state and offer an ideal platform to study the related physics of HENLs.