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arXiv:2203.00536 · Physical review. B./Physical review. B

Thermal topological phase transition in SnTe from ab initio calculations

Pablo Aguado‐Puente, Piotr Chudziński

Published Aug 5, 2022• 6 citations
arXivHTMLPDF

Abstract

One of the key issues in the physics of topological insulators is whether the topologically nontrivial properties survive at finite temperatures and, if so, whether they disappear only at the temperature of topological gap closing. Here, we study this problem, using quantum fidelity as a measure, by means of ab initio methods supplemented by an effective dissipative theory built on the top of the ab initio electron and phonon band structures. In the case of SnTe, the prototypical crystal topological insulator, we reveal the presence of a characteristic temperature, much lower than the gap-closing one, that marks a loss of coherence of the topological state. The transition is not present in a purely electronic system but it appears once we invoke coupling with a dissipative bosonic bath. Features in the dependence with temperature of the fidelity susceptibility can be related to changes in the band curvature, but signatures of a topological phase transition appear in the fidelity only though the nonadiabatic coupling with soft phonons. Our argument is valid for valley topological insulators, but in principle can be generalized to the broader class of topological insulators which host any symmetry-breaking boson.

DOI
10.1103/physrevb.106.l081103

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One of the key issues in the physics of topological insulators is whether the topologically nontrivial properties survive at finite temperatures and, if so, whether they disappear only at the temperature of topological gap closing. Here, we study this problem, using quantum fidelity as a measure, by means of ab initio methods supplemented by an effective dissipative theory built on the top of the ab initio electron and phonon band structures. In the case of SnTe, the prototypical crystal topological insulator, we reveal the presence of a characteristic temperature, much lower than the gap-closing one, that marks a loss of coherence of the topological state. The transition is not present in a purely electronic system but it appears once we invoke coupling with a dissipative bosonic bath. Features in the dependence with temperature of the fidelity susceptibility can be related to changes in the band curvature, but signatures of a topological phase transition appear in the fidelity only though the nonadiabatic coupling with soft phonons. Our argument is valid for valley topological insulators, but in principle can be generalized to the broader class of topological insulators which host any symmetry-breaking boson.
The ground states of noninteracting fermions in one-dimension with chiral symmetry form a class of topological band insulators, described by a topological invariant that can be related to the Zak phase. Recently, a generalization of this quantity to open systems---known as the ensemble geometric phase (EGP)---has emerged as a robust way to describe topology at nonzero temperature. By using this quantity, we explore the nature of topology allowed for dissipation beyond a Lindblad description, to allow for coupling to external baths at finite temperatures. We introduce two main aspects to the theory of open-system topology. First, we discover topological phase transitions as a function of the temperature TTT, manifesting as changes in differences of the EGP accumulated over a closed loop in parameter space. We characterize the nature of these transitions and reveal that the corresponding nonequilibrium steady state can exhibit a nontrivial structure---contrary to previous studies where it was found to be in a fully mixed state. Second, we demonstrate that the EGP itself becomes quantized when key symmetries are present, allowing it to be viewed as a topological marker which can undergo equilibrium topological transitions at nonzero temperatures.
Topological states of matter are characterized by global topological invariants which change their value across a topological quantum phase transition. It is commonly assumed that the transition between topologically distinct noninteracting gapped phases of fermions is necessarily accompanied by the closing of the band gap as long as the symmetries of the system are maintained. We show that such a quantum phase transition is possible without closing the gap in the case of a three-dimensional topological band insulator. We demonstrate this by calculating the free energy of the minimal model for a topological insulator, the Bernevig-Hughes-Zhang model, and show that as the band curvature continuously varies, a jump between the band-gap minima corresponding to the topologically trivial and nontrivial insulators occurs. Therefore, this first-order phase transition is a generic feature of three-dimensional topological band insulators. For a certain parameter range we predict a reentrant topological phase transition. We discuss our findings in connection with the recent experimental observation of a discontinuous topological phase transition in a family of topological crystalline insulators.
Topological quantum phase transitions are characterized by changes in global topological invariants. These invariants classify many-body systems beyond the conventional paradigm of local order parameters describing spontaneous symmetry breaking. For noninteracting electrons, it is well understood that such transitions are continuous and always accompanied by a gap closing in the energy spectrum, given that the symmetries protecting the topological phase are maintained. Here, we demonstrate that a sufficiently strong electron-electron interaction can fundamentally change the situation: we discover a topological quantum phase transition of first-order character in the genuine thermodynamic sense that occurs without a gap closing. Our theoretical study reveals the existence of a quantum critical endpoint associated with an orbital instability on the transition line between a 2D topological insulator and a trivial band insulator. Remarkably, this phenomenon entails unambiguous signatures related to the orbital occupations that can be detected experimentally.
We study the behavior of the fidelity and the Uhlmann connection in two-dimensional systems of free fermions that exhibit nontrivial topological behavior. In particular, we use the fidelity and a quantity closely related to the Uhlmann factor in order to detect phase transitions at zero and finite temperature for topological insulators and superconductors. We show that at zero temperature both quantities predict quantum phase transitions: a sudden drop of fidelity indicates an abrupt change of the spectrum of the state, while the behavior of the Uhlmann connection signals equally rapid change in its eigenbasis. At finite temperature, the topological features are gradually smeared out, indicating the absence of finite-temperature phase transitions, which we further confirm by performing a detailed analysis of the edge states. Moreover, we performed both analytical and numerical analysis of the fidelity susceptibility in the thermodynamic limit, providing an explicit quantitative criterion for the existence of phase transitions. The critical behavior at zero temperature is further analyzed through the numerical computation of critical exponents.
Superfluids and superconductors can be either fully gapped or gapless with nodal structures in momentum space. Both the gapped and nodal phases can be topologically protected and possess nontrivial topological invariants. Topological quantum phase transitions exist at zero temperature between different gapped phases or between gapped and nodal phases. These phase transitions can be driven by chemical potential and/or spin exchange fields. The two phases separated by the phase transition can have the same local order but differ in global topology. Thus, these topological quantum phase transitions cannot be described by the Landau paradigm of symmetry breaking. Although some aspects of these transitions, such as the change of topological invariants and gapless boundary states, have been discussed before, a complete theory of these transitions has yet to be developed. In this dissertation, we construct effective field theories to study the universality and thermodynamic signatures of these transitions. We find four different universality classes in superfluids and superconductors. Certain thermodynamic quantities, such as compressibility or spin susceptibility, change non-analytically across the transitions. For certain time-reversal symmetry breaking fields that lead to bulk phase transitions, there also exist topological phase transitions on the surface. All the topological phase transitions studied in this dissertation only exist at zero temperature. At finite temperature, different states are connected by smooth crossovers. There exists a quantum critical region at finite temperature near the quantum critical point (QCP). In this quantum critical region, thermodynamic quantities have universal scaling dependence on temperature dictated by the universality class of the QCP. We argue that these scaling properties can be used to probe and differentiate these QCPs. These bulk and surface topological quantum phase transitions are discussed in various concrete models, such as chiral and time-reversal invariant p-wave superfluids, topological superconductors of emergent Dirac fermions, and topological superconducting model of CuₓBi₂Se₃.
The classification of distinct phases of matter is a central theme in condensed matter physics. A phase of matter can be viewed as an equivalence class of physical states that share a certain set of properties. In the case of topological quantum matter, these properties are associated with topological invariants that take specific values for each equivalence class. Perturbing a gapped state that corresponds to a given topological phase (i.e., smoothly deforming the Hamiltonian of the system) does not affect the topological invariant, as long as the bulk energy gap remains finite. The value of this invariant changes only if the system undergoes a quantum phase transition, which is signaled by the collapse of the gap. Full topological protection can only emerge in interacting systems and requires the presence of long-range entanglement, which is at the origin of intrinsic topological order. However, topological properties protected by symmetries emerge even in noninteracting systems and, perhaps surprisingly, can be described within the framework of good old band theory of solids. Systems belonging to this category are generically called topological insulators, after the class of materials that is largely responsible for the recent surge in research on topological matter. In addition, topological band theory considerations can also be applied to superconductors (and superfluids), as described at the mean-field level using Bogoliubov–de Gennes theory. This chapter summarizes the key ideas behind the topological classification of noninteracting systems and discusses the basic properties of various classes of topological insulators and superconductors. For in-depth discussions and related developments the reader is referred to a number of books [ 54 , 175 , 469 ] and review papers [ 23 , 239 , 240 , 421 ] specifically dedicated to this subject.