Quantum Monte Carlo study of the formation of molecular polarizations and the antiferroelectric ordering in squaric acid crystals

Physics – Condensed Matter – Strongly Correlated Electrons

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6 pages, 4 figures, accepted for publication in Physical Review B

Scientific paper

Effects of geometrical frustration and quantum fluctuation are theoretically investigated for the proton ordering in a quasi-two-dimensional hydrogen-bonded system, squaric acid crystal. We elucidate the phase diagram for an effective model, the transverse-field Ising model on a frustrated checkerboard lattice, by using quantum Monte Carlo simulation. A crossover to liquidlike paraelectric state with well-developed molecular polarizations is identified, distinguishably from long-range ordering. Emergence of long-range order from the liquidlike state exhibits peculiar aspects originating from the lifting of quasi-macroscopic degeneracy, such as colossal enhancement of the transition temperature and a vanishingly small anomaly in the specific heat.

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