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arXiv:2210.08124 · Physical Review Letters

Quantum Phase Transition in the One-Dimensional Water Chain

Tobias Serwatka, Roger G. Melko, A. A. Burkov, Pierre–Nicholas Roy

Published Jan 11, 2023• 32 citations
arXivHTMLPDF

Abstract

The concept of quantum phase transitions (QPTs) plays a central role in the description of condensed matter systems. In this Letter, we perform high-quality wave-function-based simulations to demonstrate the existence of a quantum phase transition in a crucially relevant molecular system, namely, water, forming linear chains of rotating molecules. We determine various critical exponents and reveal the water chain QPT to belong to the (1+1)-dimensional Ising universality class. Furthermore, the effect of breaking symmetries is examined, and it is shown that, by breaking the inversion symmetry, the ground state degeneracy of the ordered quantum phase is lifted to yield two many-body states with opposite polarization. The possibility of forming ferroelectric phases together with a thermal stability of the quantum critical regime up to ∼10 K makes the linear water chain a promising candidate as a platform for quantum devices.

DOI
10.1103/physrevlett.130.026201

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The concept of quantum phase transitions (QPTs) plays a central role in the description of condensed matter systems. In this Letter, we perform high-quality wave-function-based simulations to demonstrate the existence of a quantum phase transition in a crucially relevant molecular system, namely, water, forming linear chains of rotating molecules. We determine various critical exponents and reveal the water chain QPT to belong to the (1+1)-dimensional Ising universality class. Furthermore, the effect of breaking symmetries is examined, and it is shown that, by breaking the inversion symmetry, the ground state degeneracy of the ordered quantum phase is lifted to yield two many-body states with opposite polarization. The possibility of forming ferroelectric phases together with a thermal stability of the quantum critical regime up to ∼10 K makes the linear water chain a promising candidate as a platform for quantum devices.
Systems composed of molecular rotors are promising candidates as quantum devices. In this work, we employ our recently developed density matrix renormalization group approach to study such a rotor system, namely, linear chains of rotating para-water molecules encapsulated in a (6,5)-carbon nanotube. We show that the anisotropic environment provided by the nanotube breaks the inversion symmetry of the chain. This symmetry breaking lifts the degeneracy of the ground state and leads to a splitting between the left- and right-polarized states. In turn, a ferroelectric phase in nanoscopic systems is created, with a polarization that can be switched in a manner analogous to that of a supramolecular qubit. We present results for a few low-lying states and discuss the effect of external electric fields on the energy splitting and the occurrence of a quantum phase transition.
By the infinite time-evolving block decimation method, the ground state properties of the S=1 Heisenberg–Ising alternating chain have been investigated in the thermodynamic limit. A ground-state phase diagram, which includes three different phases, i.e., an antiferromagnetic strip phase, a dimer phase, and an antiferromagnetic phase, is obtained. A modified definition of the string order is adopted to describe the dimer phase, and it is found to have nonzero antiferromagnetic topological string order. The quantum phase transitions (QPTs) in such a model can be well described by the singularities of bipartite entanglement and fidelity bifurcations, and two second-order QPTs points are determined to be at JI≃±0.66983. The central charges at both QPTs points are determined to be ∼1/2. Therefore, both QPTs belong to the Ising universality class with central charges c=c‾=1/2.
We study quantum phases and phase transitions in a one-dimensional interacting fermion system with a Lieb-Schultz-Mattis (LSM) type anomaly. Specifically, the inversion symmetry enforces any symmetry-preserving gapped ground state of the system to be a Kitaev chain, following an LSM type theorem that we prove. Alternatively, via the Jordan-Wigner transformation, this system describes a spin system whose gapped ground states must break either the inversion or the Ising symmetry associated with fermion parity. We obtain a phase diagram using analytical methods and variational matrix product state simulations and study the critical behaviors of the quantum phase transitions therein using entanglement entropy, energy variance, and finite-size scaling of order parameters. In particular, we observe a continuous phase transition between two ordered phases that are beyond the Ginzburg-Landau-Wilson paradigm, in analogy to the deconfined quantum critical points in two spatial dimensions. We show this type of a 1D deconfined quantum critical point is described by the Tomonaga-Luttinger liquid theory and extract its Luttinger parameter and critical exponents. We also identify a gapless phase that emerges from a deconfined quantum critical point between two ordered phases, which cannot be described by a U(1) Luttinger liquid.
A string of repulsively interacting particles exhibits a phase transition to a zigzag structure, by reducing the transverse trap potential or the interparticle distance. Based on the emergent symmetry it has been argued that this instability is a quantum phase transition, which can be mapped to an Ising model in transverse field. An extensive Density Matrix Renormalization Group analysis is performed, resulting in an high‐precision evaluation of the critical exponents and of the central charge of the system, confirming that the quantum linear‐zigzag transition belongs to the critical Ising model universality class. Quantum corrections to the classical phase diagram are computed, and the range of experimental parameters where quantum effects play a role is provided. These results show that structural instabilities of one‐dimensional interacting atomic arrays can simulate quantum critical phenomena typical of ferromagnetic systems.
In this work, we perform a density matrix renormalization group study of chains of planar rotors interacting via dipolar interactions. By exploring the ground state from weakly to strongly interacting rotors, we find the occurrence of a quantum phase transition between a disordered and a dipole-ordered quantum state. We show that the nature of the ordered state changes from ferroelectric to antiferroelectric when the relative orientation of the rotor planes varies and that this change requires no modification of the overall symmetry. The observed quantum phase transitions are characterized by critical exponents and central charges, which reveal different universality classes ranging from that of the (1 + 1)D Ising model to the 2D classical XY model.
Motivated by recent experiments on quasi-one-dimensional vanadium oxides, we study quantum phase transitions in a one-dimensional spin-orbital model describing a Haldane chain and a classical Ising chain locally coupled by the relativistic spin-orbit interaction. By employing a field-theoretical approach, we analyze the topology of the ground-state phase diagram and identify the nature of the phase transitions. In the strong coupling limit, a long-range N\'eel order of entangled spin and orbital angular momenta appears in the ground state. We find that, depending on the relative scales of the spin and orbital gaps, the linear chain follows two distinct routes to reach the N\'eel state. First, when the orbital exchange is the dominating energy scale, a two-stage ordering takes place in which the magnetic transition is followed by melting of the orbital Ising order; both transitions belong to the two-dimensional Ising universality class. In the opposite limit, the low-energy orbital modes undergo a continuous reordering transition which represents a line of Gaussian critical points. On this line the orbital degrees of freedom form a Tomonaga--Luttinger liquid. We argue that the emergence of the Gaussian criticality results from merging of the two Ising transitions in the strong hybridization region where the characteristic spin and orbital energy scales become comparable. Finally, we show that, due to the spin-orbit coupling, an external magnetic field acting on the spins can induce an orbital Ising transition.