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arXiv:1808.09827 · Physical review. B./Physical review. B

Monte Carlo study of the discontinuous quantum phase transition in the transverse-field Ising model on the pyrochlore lattice

Patrick Emonts, Stefan Weßel

Published Nov 27, 2018• 12 citations
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Abstract

The antiferromagnetic Ising model on the pyrochlore lattice exhibits a quantum phase transition in an applied transverse field from the low-field quantum spin-ice phase to the high-field polarized regime. Recent field-theoretical analysis and series expansion results indicate this to be a discontinuous, first-order transition. Here, we explore this transition using quantum Monte Carlo simulations in order to assess this scenario and study the thermodynamic properties in the vicinity of the quantum phase transition. For this purpose, we also consider several variants of extended cluster-update schemes for the transverse-field Ising antiferromagnet on frustrated lattices and compare their performance to the conventional bond-based algorithm for the transverse-field Ising model on the pyrochlore lattice.

DOI
10.1103/physrevb.98.174433

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The antiferromagnetic Ising model on the pyrochlore lattice exhibits a quantum phase transition in an applied transverse field from the low-field quantum spin-ice phase to the high-field polarized regime. Recent field-theoretical analysis and series expansion results indicate this to be a discontinuous, first-order transition. Here, we explore this transition using quantum Monte Carlo simulations in order to assess this scenario and study the thermodynamic properties in the vicinity of the quantum phase transition. For this purpose, we also consider several variants of extended cluster-update schemes for the transverse-field Ising antiferromagnet on frustrated lattices and compare their performance to the conventional bond-based algorithm for the transverse-field Ising model on the pyrochlore lattice.
We show that the highly frustrated transverse-field Ising model on the three-dimensional pyrochlore lattice realizes a first-order phase transition without symmetry breaking between the low-field Coulomb quantum spin liquid and the high-field polarized phase. The quantum phase transition is located quantitatively by comparing low- and high-field series expansions. Furthermore, the intriguing properties of the elementary excitations in the polarized phase are investigated. We argue that this model can be achieved experimentally by applying mechanical strain to a classical spin-ice material composed of non-Kramers spins such as Ho2Ti2O7{\mathrm{Ho}}_{2}{\mathrm{Ti}}_{2}{\mathrm{O}}_{7}Ho2​Ti2​O7​. Taken together with our results, this provides an experimental platform to study quantum spin liquid physics.
We calculate the magnetic phase diagram of the spin- 1 / 2 nearest neighbor XXZ pyrochlore model using the pseudo-Majorana functional renormalization group in the temperature flow formalism. Our phase diagram as a function of temperature and coupling ratio, allowing both longitudinal and transverse couplings to be ferromagnetic and antiferromagnetic, reveals a large nonmagnetic regime at low temperatures, which includes the quantum spin ice phase near the antiferromagnetic Ising model, as well as the antiferromagnetic Heisenberg and XY models. We are able to detect magnetic phase transitions via critical finite size scaling down to temperatures two orders of magnitude smaller than the spin interactions, demonstrating the remarkably good performance of our method upon approaching the ground state. Specifically, the low-temperature transition from the zero-flux quantum spin ice phase into the transverse ferromagnetic phase shows very good agreement with previous quantum Monte Carlo results. Comparing our findings with classical results, we identify a quantum order-by-disorder effect near the antiferromagnetic XY model. In magnetically disordered regimes, we find characteristic patterns of broadened pinch points in the spin structure factor and investigate their evolution when approaching magnetically ordered phases. We also compute linear responses to lattice symmetry breaking perturbations and identify a possible lattice nematic ground state of the antiferromagnetic XY model.
Working within the stochastic series expansion framework, we introduce and characterize a plaquette-based quantum cluster algorithm for quantum Monte Carlo simulations of transverse field Ising models with frustrated Ising exchange interactions. As a demonstration of the capabilities of this algorithm, we show that a relatively small ferromagnetic next-nearest-neighbor coupling drives the transverse field Ising antiferromagnet on the triangular lattice from an antiferromagnetic three-sublattice ordered state at low temperature to a ferrimagnetic three-sublattice ordered state.
We calculate the magnetic phase diagram of the spin-1/21/21/2 nearest neighbor XXZ pyrochlore model using the pseudo-Majorana functional renormalization group in the temperature flow formalism. Our phase diagram as a function of temperature and coupling ratio, allowing both longitudinal and transverse couplings to be ferromagnetic and antiferromagnetic, reveals a large non-magnetic regime at low temperatures, which includes the quantum spin ice phase near the antiferromagnetic Ising model, as well as the antiferromagnetic Heisenberg and XY models. We are able to detect magnetic phase transitions via critical finite size scaling down to temperatures two orders of magnitude smaller than the spin interactions, demonstrating the remarkably good performance of our method upon approaching the ground state. Specifically, the low temperature transition from the zero-flux quantum spin ice phase into the transverse ferromagnetic phase shows very good agreement with previous quantum Monte Carlo results. Comparing our findings with classical results, we identify a quantum order-by-disorder effect near the antiferromagnetic XY model. In magnetically disordered regimes, we find characteristic patterns of broadened pinch points in the spin structure factor and investigate their evolution when approaching magnetically ordered phases. We also compute linear responses to lattice symmetry breaking perturbations and identify a possible lattice nematic ground state of the antiferromagnetic XY model.
Working within the Stochastic Series Expansion (SSE) framework, we construct efficient quantum cluster algorithms for transverse field Ising antiferromagnets on the pyrochlore lattice and the planar pyrochlore lattice, for the fully frustrated square lattice Ising model in a transverse field (dual to the 2+1 dimensional odd Ising gauge theory), and for a transverse field Ising model with multi-spin interactions on the square lattice, which is dual to a 2+1 dimensional even Ising gauge theory (and reduces to the two dimensional quantum loop model in a certain limit). Our cluster algorithms use a microcanonical update procedure that generalizes and exploits the notion of "pre-marked motifs" introduced earlier in the context of a quantum cluster algorithm for triangular lattice transverse field Ising antiferromagnets. We demonstrate that the resulting algorithms are significantly more efficient than the standard link percolation based quantum cluster approach. We also introduce a new canonical update scheme that leads to a further improvement in measurement of some observables arising from its ability to make one-dimensional clusters in the "imaginary time" direction. Finally, we demonstrate that refinements in the choice of premarking strategies can lead to additional improvements in the efficiency of the microcanonical updates. As a first example of the physics that can be studied using these algorithmic developments, we obtain evidence for a power-law ordered intermediate-temperature phase associated with the two-step melting of long-range order in the fully frustrated square lattice transverse field Ising model.
We investigate the role of a transverse field on the Ising square antiferromagnet with first (J_{1}) and second (J_{2}) neighbor interactions. Using a cluster mean-field approach, we provide a telltale characterization of the frustration effects on the phase boundaries and entropy accumulation process emerging from the interplay between quantum and thermal fluctuations. We found that the paramagnetic (PM) and antiferromagnetic phases are separated by continuous phase transitions. On the other hand, continuous and discontinuous phase transitions, as well as tricriticality, are observed in the phase boundaries between PM and superantiferromagnetic phases. A rich scenario arises when a discontinuous phase transition occurs in the classical limit while quantum fluctuations recover criticality. We also find that the entropy accumulation process predicted to occur at temperatures close to the quantum critical point can be enhanced by frustration. Our results provide a description for the phase boundaries and entropy behavior that can help to identify the ratio J_{2}/J_{1} in possible experimental realizations of the quantum J_{1}-J_{2} Ising antiferromagnet.