方酸晶体中分子极化和反铁电有序形成的量子Monte Carlo研究
Quantum Monte Carlo study of the formation of molecular polarizations and the antiferroelectric ordering in squaric acid crystals
摘要：
从理论上研究了准二维氢键系统方酸晶体中质子有序的几何阻挫效应和量子涨落效应。我们用量子蒙特卡罗模拟阐明了一个有效的模型，横场伊辛模型在阻挫棋盘格点上的相图。一个交叉到类液顺电态与发达的分子极化被确定，从长程有序。出现的长程序从liquidlike状态表现出奇特的方面源于准宏观简并的提升，如巨大的提高转变温度和消失的小异常的比热。
英文摘要：
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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