Based on the first-principles calculations within local density approximation and model analysis, we propose that the iso-structural compounds Cu2SnS3 and Cu2SnSe3 are both the simplest nodal line semimetals with only one nodal line in their crystal momentum space when spin-orbit coupling (SOC) is ignored. The including of SOC drives Cu2SnS3 into a Weyl semimetal (WSM) state with only two pairs of Weyl nodes, the minimum number required for WSM with time reversal symmetry. In contrast, SOC leads Cu2SnSe3 to strong topological insulator (TI) state. This difference can be well understood as there is a topological phase transition (TPT). In it, the Weyl nodes are driven by tunable SOC and annihilate in a mirror plane, resulting in a TI. This TPT, together with the evolution of Weyl nodes, the changing of mirror Chern numbers of mirror plane and the Z2 indices protected by time-reversal symmetry has been demonstrated by the calculation of Cu2SnS3-xSex within virtual crystal approximation and an effective k $\cdot$ p model analysis. Though our first-principles calculations have overestimated the topological states in both compounds, we believe that the theoretical demonstration of controlling TPT and evolution of Weyl nodes will stimulate further efforts in exploring them.
Topological phase transitions occur when the electronic bands change their topological properties, typically featuring the closing of the bandgap. While the influence of topological phase transitions on electronic and optical properties has been extensively studied, its implication on phononic properties and thermal transport remains unexplored. In this work, we use first-principles simulations to show that certain phonon modes are significantly softened near topological phase transitions, leading to increased phonon-phonon scattering and reduced lattice thermal conductivity. We demonstrate th…
Using first-principles calculations, we found the topological phase transition induced by electric fields in one-bilayer Bi(111). The bandgap decreased with increasing electric field strength, and it is closed at 2.1 V/Å. For fields exceeding 2.1 V/Å, the bandgap increased with increasing electric field strength, reaching 0.34 eV at 4.0 V/Å. We computed the $Z_{2}$ invariant that characterizes topological insulator phases. As results, one-bilayer Bi(111) showed a topological phase transition induced by the electric field, from the topological insulator phase to the trivial insulator phase thro…
Research on two-dimensional (2D) topological insulators (TIs) is obstructed due to the lack of feasible approaches to growing 2D TIs in experiments. Through systematic first-principles calculations and tight-binding simulations, we propose that alloying Os in 2D MoX2 (X = S, Se, Te) monolayers is an effective approach to inducing semiconductor-to-TI transitions, with sizable nontrivial gaps of 25-37 meV. Analysis of the electronic structures reveals that the topological property mainly originates from the 5d orbitals of the Os atom. Furthermore, the TI gaps can be modulated by external biaxial…
Topological phase transition is a hot topic in condensed matter physics and computational material science. Here, we investigate the electronic structure and phonon dispersion of the two-dimensional (2D) platinum ditelluride ($PtTe_2$) using the density functional theory. It is found that the $PtTe_2$ monolayer is a trivial insulator with an indirect band gap of 0.347eV. Based on parity analysis, the biaxial tensile strain can drive the topological phase transition. As the strain reaches 19.3%, $PtTe_2$ undergoes a topological phase transition, which changes from a trivial band insulator to a …
Using ab initio tight-binding approaches, we investigate Floquet band engineering of the 1T' phase of transition metal dichalcogenides (MX2, M = W, Mo and X = Te, Se, S) monolayers under the irradiation with circularly polarized light. Our first principles calculations demonstrate that light can induce important transitions in the topological phases of this emerging materials family. For example, upon irradiation, Te-based MX2 undergoes a phase transition from quantum spin Hall (QSH) semimetal to time-reversal symmetry broken QSH insulator with a nontrivial band gap of up to 92.5 meV. On the o…
Topological phase transition in a single material usually refers to transitions between a trivial band insulator and a topological Dirac phase, but the transition may also occur between different classes of topological Dirac phases. However, it is a fundamental challenge to realize quantum transition between Z2 nontrivial topological insulator (TI) and topological crystalline insulator (TCI) in one material because Z2 TI and TCI are hardly both co-exist in a single material due to their contradictory requirement on the number of band inversions. The Z2 TIs must have an odd number of band inver…
Topological superconductors have shown great potential in the search for unique quasiparticles such as Majorana fermions. Combining nontrivial band topology and superconductivity can lead to topological superconductivity due to the proximity effect. In this work, we used first principles calculations to predict that rock-salt phases of VC and CrC are superconducting with topologically nontrivial states. The phonon dispersions of these transition metal carbides displayed no imaginary frequencies, which suggests dynamic stability. Additionally, the presence of soft acoustic phonon bands supports…
In a joint theoretical and experimental investigation we show that a series of transition metals with strained body-centered cubic lattice ---W, Ta, Nb, and Mo--- host surface states that are topologically protected by mirror symmetry. Our finding extends the class of topologically nontrivial systems by topological crystalline transition metals. The investigation is based on independent calculations of the electronic structures and of topological invariants, the results of which agree with established properties of the Dirac-type surface state in W(110). To further support our prediction, we i…
We report a continuous phase transition between quantum-anomalous-Hall and trivial-insulator phases in a magnetic topological insulator upon magnetization rotation. The Hall conductivity transits from one plateau of quantized Hall conductivity $e^2/h$ to the other plateau of zero Hall conductivity. The transition curves taken at various temperatures cross almost at a single point, exemplifying the critical behavior of the transition. The slope of the transition curves follows a power-law temperature dependence with a critical exponent of $-0.61$. This suggests a common underlying origin in the…
The recent discovery of antiferromagnetic (AFM) topological insulator (TI) MnBi$_2$Te$_4$ has triggered great research efforts on exploring novel magnetic topological physics. Based on first-principles calculations, we find that the manipulation of magnetic orientation and order not only significantly affects material symmetries and orbital hybridizations, but also results in variant new magnetic topological phases in MnBi$_2$Te$_4$. We thus predict a series of unusual topological quantum phase transitions that are magnetically controllable in the material, including phase transitions from AFM…
For controlling the critical electric fields of the topological phase transition in single bilayer Bi(111), we investigated topological phases in a strained system through first-principles calculations. We found a quadratic band touching semimetallic state at tensile strain $ε=0.5$%. Around this strain, the topological phase can be switched to a trivial insulator by an infinitesimal electric field. The positions at which Dirac cones appear in the electric-field-induced topological phase transition changed for the strain $ε>0.5$% and $ε<0.5$%. Our results indicate that this topological phase tr…
Periodic stacking of topologically trivial and non-trivial layers with opposite symmetry of the valence and conduction bands induces topological interface states that, in the strong coupling limit, hybridize both across the topological and normal insulator layers. Using band structure engineering, such superlattices can be effectively realized using the IV-VI lead tin chalcogenides. This leads to emergent minibands with a tunable topology as demonstrated both by theory and experiments. The topological minibands are proven by magneto-optical spectroscopy, revealing Landau level transitions both…
By performing angle-resolved photoemission spectroscopy and first-principles calculations, we address the topological phase of CaAgP and investigate the topological phase transition in CaAg(P1-xAsx). We reveal that in CaAgP, the bulk band gap and surface states with a large bandwidth are topologically trivial, in agreement with hybrid density functional theory calculations. The calculations also indicate that application of "negative" hydrostatic pressure can transform trivial semiconducting CaAgP into an ideal topological nodal-line semimetal phase. The topological transition can be realized …
We show that the Mott metal-insulator transition in the standard one-band Hubbard model can be understood as a topological phase transition. Our approach is inspired by the observation that the mid-gap pole in the self-energy of a Mott insulator resembles the zero-energy spectral pole of the localized surface state in a topological insulator. We use NRG-DMFT to solve the infinite-dimensional Hubbard model, and represent the resulting local self-energy in terms of the boundary Green's function of an auxiliary tight-binding chain without interactions. The auxiliary system is of generalized SSH m…
The coexistence of superconductivity and topology holds the potential to realize exotic quantum states of matter. Here we report that superconductivity induced by high pressure in three thallium-based materials, covering the phase transition from a normal insulator (TlBiS2) to a topological insulator (TlBiSe2) through a Dirac semimetal (TlBiSeS). By increasing the pressure up to 60 GPa, we observe superconductivity phase diagrams with maximal Tc values at 6.0-8.1 K. Our density-functional theory calculations reveal topological surface states in superconductivity phases for all three compounds.…
Effective gravity and gauge fields are emergent properties intrinsic for low-energy quasiparticles in topological semimetals. Here, taking two Dirac semimetals as examples, we demonstrate that applied lattice strain can generate warped spacetime, with fascinating analogues in astrophysics. Particularly, we study the possibility of simulating black-hole/white-hole event horizons and gravitational lensing effect. Furthermore, we discover strain-induced topological phase transitions, both in the bulk materials and in their thin films. Especially in thin films, the transition between the quantum s…
We study the topological phase transitions induced by Coulomb engineering in three triangular-lattice Hubbard models $AB_2$, $AC_3$ and $B_2C_3$, each of which consists of two types of magnetic atoms with opposite magnetic moments. The energy bands are calculated using the Schwinger boson method. We find that a topological phase transition can be triggered by the second-order (three-site) virtual processes between the two types of magnetic atoms, the strengths of which are controlled by the on-site Coulomb interaction $U$. This new class of topological phase transitions have been rarely studie…
Elastic valley metamaterials offer an excellent platform to manipulate elastic waves and have potential applications in energy harvesting and elastography. Here we introduce a series of strategies to realize topological transition in spiral elastic valley metamaterials by parameter modulations. We show the evolution of Berry curvature and valley Chern number as a function of inherent parameters of spiral, which further results in a general scheme to achieve topological valley edge states. Our strategy leverages multiple degrees of freedom in spiral elastic valley metamaterials to provide enhan…
Controllable topological phase transitions are appealing as they allow for tunable single particle electronic properties. Here, by using state-of-the-art manybody perturbation theory techniques, we show that the topological $Z_2$ phase transition occurring in the single particle spectrum of the recently synthetized ethynylene bridged polyacene polymers is accompanied by a topological excitonic phase transition: the band inversion in the non-trivial phase yields real-space exciton wave functions in which electrons and holes exchange orbital characters with respect to the trivial phase. The topo…
Topological metamaterials exhibit unusual behaviors at their boundaries, such as unidirectional chiral waves, that are protected by a topological feature of their band structure. The ability to tune such a material through a topological phase transition in real time could enable the use of protected waves for information storage and readout. Here we dynamically tune through a topological phase transition by breaking inversion symmetry in a metamaterial composed of interacting gyroscopes. Through the transition, we track the divergence of the edge modes' localization length and the change in Ch…
We show that finite current in superconductors can induce topological phase transitions, as a result of the deformation of the quasiparticle spectrum by a finite center-of-mass (COM) momentum of the Cooper pairs. To show the wide applicability of this mechanism, we examine the topological properties of three prototypical systems, the Kitaev chain, $s$-wave superconductors, and $d$-wave superconductors. We introduce a finite COM momentum as an external field corresponding to supercurrent and show that all the models exhibit current-induced topological phase transitions. We also discuss the poss…
