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Inspired by recent experimental observations of hybrid topological states [Hossain et al. Nature 628, 527 (2024)], we predict hybrid-order topological insulators in 1H transition metal compounds (TMCs), where both second-order and first-order topological (FOT) states coexist near the Fermi level. Initially, 1H-TMCs exhibit a second-order topological phase due to the d orbital bandgap. Upon coupling of p and d orbitals through the crystal field effect, first-order topological characteristics emerge. This hybrid-order topological phase transition can be tuned via crystal field effects. Combined with first-principles calculations, we illustrate the phase transition with WTe2 and NbSe2. The WTe2 exhibits hybrid-order under ambient conditions, while NbSe2 transitions to hybrid-order under pressure. Additionally, the first-order topological bandgap in the HyOTI demonstrates a strong spin Hall effect. Our findings reveal a hybrid-order topological phase in two-dimensional electron materials and underscore spintronic applications., Comment: 6 gages, 4 figures

Experimental results that BaIn2As2 and Ca(Sr)In2As2, which are the same class of alkali metal compounds, belong to different structural phases have puzzled the current materials physics community. Here, we investigate the pressure-induced structural phase transition of AIn2As2 and its accompanying improvement in mechanical and thermal properties. Firstly, the structural stability of the materials and their structural phase transitions under pressure are characterized by enthalpy and double checking by phonon dispersion spectrum. We also confirm the structural phase transitions of the hexagonal and monoclinic phases from a group-theoretic point of view, associating their symmetry operations using transformation matrices. In terms of mechanical properties, we propose an effective scheme for pressure modulation of the anisotropy of AIn2As2 materials and to induce the transformation of AIn2As2 from isotropic to anisotropic (hexagonal) and from brittle to ductile (hexagonal and monoclinic). Meanwhile, we find the negative Poisson's ratio phenomenon under compression and tension, which is favorable for a wide range of applications of this series of materials in aerospace, medicine, sensors, etc. In terms of thermal properties, applying pressure will enhance the structural phase transition temperature of AIn2As2 materials to near room temperature. We further give direct evidence of phonon softening based on group velocity calculations and reveal that phonon softening prevents the heat capacity from reaching the Dulong-Petit limit. Our study provides a theoretical basis for selecting stable structural phases and pioneering thermodynamic property studies of the thermoelectric topological candidate material AIn2As2., Comment: 22 pages, 13 figures

We study the electronic properties of a novel topological defect structure for graphene interspersed with C558-line defects along the Armchair boundary. This system has the topological property of being topologically three-periodic and the type-II Dirac-fermionic character of the embedded topological phase. At the same time, we show computationally that the topological properties of the system are overly dependent on the coupling of this line defect. Using strain engineering to regulate the magnitude of hopping at the defect, the position of the energy level can be easily changed to achieve a topological phase transition. We also discuss the local magnetic moment and the ferromagnetic ground state in the context of line defects, which is the conclusion after considering additional Coulomb interactions. This leads to spin polarization of the whole system. Finally, by modulating the local magnetic moment at the position of the line defect, we achieve a tunable spin quantum conductance in a one-dimensional nanoribbon. Near the Fermi energy level, it also has the property of complete spin polarization. Consequently, spin filtering can be achieved by varying the incident energy of the electrons., Comment: 8 pages, 6 figures

Here, we report a new intrinsic magnetic topological insulator FeBi$_2$Te$_4$ based on first-principles calculations and it can achieve a rich topological phase under pressure modulation. Without pressure, we predict that both FeBi$_2$Te$_4$ ferromagnetic and antiferromagnetic orders are non-trivial topological insulators. Furthermore, FeBi$_2$Te$_4$ of FM-z order will undergo a series of phase transitions from topological insulator to semimetals and then to trivial insulator under pressure. Finally, we further clarify and verify topological phase transitions with low-energy effective model calculations. This topological phase transition process is attributed to the synergy of the magnetic moment and the spin-orbit coupling. The unique topological properties of FeBi$_2$Te$_4$ will be of great interest in driving the development of quantum effects.

Magnetic Weyl semimetal (WSM) is of great importance both for fundamental physics and potential applications due to its spontaneous magnetism, robust band topology, and enhanced Berry curvature. It possesses many unique quantum effects, including large intrinsic anomalous Hall effect, Fermi arcs, and chiral anomaly. In this work, using ab initio calculations, we propose that Ni doped pyrochlore Tl$_2$Nb$_2$O$_7$ is a magnetic WSM caused by exchange field splitting on bands around its quadratic band crossing point. The exchange field tuned by Ni 3d on-site Coulomb interaction parameter $U$ drives the evolution of Weyl nodes and the resulting topological phase transition. Since Weyl nodes can exist at generic point in Brillouin zone and are hard to be exactly identified, the creation and annihilation of them, i.e., the change in their number, chirality and distribution, have been consistently confirmed with a combined theoretical approach, which employs parity criterion, symmetry indicator analysis and the Wilson loop of Wannier center. We find that Weyl nodes remain in a quite large range of $U$ and are close to Fermi level, which makes the experimental observation very possible. We think this method and our proposal of magnetic WSM will be useful in finding more WSMs and adding our understanding on the topological phase transition.

Magnetic topological semimetals, a novel state of quantum matter with nontrivial band topology, have emerged as a new frontier in physics and materials science. An external stimulus like temperature or magnetic field could be expected to alter their spin states and thus the Fermi surface anisotropies and topological features. Here, we perform the angular magnetoresistance measurements and electronic band structure calculations to reveal the evolution of HoSb's Fermi surface anisotropies and topological nature in different magnetic states. The angular magnetoresistance results manifest that its Fermi surface anisotropy is robust in the paramagnetic state but is significantly modulated in the antiferromagnetic and ferromagnetic states. More interestingly, a transition from the trivial (nontrivial) to nontrivial (trivial) topological electronic phase is observed when HoSb undergoes a magnetic transition from the paramagnetic (antiferromagnetic) to antiferromagnetic (ferromagnetic) state induced by temperature (applied magnetic field). Our studying suggests that HoSb provides an archetype platform to study the correlations between magnetism and topological states of matter., Comment: 27 pages, 9 figures.Accepted paper

In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries. Based on energy barriers directly obtained from first-principle calculations for single-Li and two-Li intercalated BLG, a new equation was deduced for predicting energy barriers considering Li's interactions for multi-Li intercalated BLG. Our calculated results indicate that Li energetically prefers to intercalate within rather than adsorb outside the bilayer graphene. Additionally, lithium exists in cationic state in the bilayer graphene. More excitingly, ultrafast Li diffusion coefficient, within AB-stacked BLG near room temperature was obtained, which reproduces the ultrafast Li diffusion coefficient measured in recent experiment. However, ultrafast Li diffusion was not found within AA-stacked BLG near room temperature. The analyses of potential distribution indicate that the stacking structure of BLG greatly affects its height of potential well within BLG, which directly leads to the large difference in Li diffusion. Furthermore, it is found that both the interaction among Li ions and the stacking, structure cause Li diffusion within AB-stacked BLG to exhibit directional preference. Finally, the temperature dependence of Li diffusion is described by the Arrhenius law. These findings suggest that the stacking structure of BLG has an important influence on Li diffusion within BLG, and changing the stacking structure of BLG is one possible way to greatly improve Li diffusion rate within BLG. At last, it is suggested that AB-stacked BLG can be an excellent candidate for anode material in Lithium-ion batteries., Comment: 11 figures