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Anhydrous sodium hydroxide, a common and structurally simple compound, showsspectacular isotope effects: NaOD undergoes a first-order transition, which isabsent in NaOH. By combining ab initio electronic structure calculations withpath integrals, we show that NaOH is an unusual example of a quantumparaelectric: zero-point quantum fluctuations stretch the weak hydrogen bonds(HBs) until they become unstable and break. By strengthening HBs via isotopesubstitution or applied pressure, the system can be driven down to abroken-symmetry antiferroelectric phase. We also provide a simple quantitativecriterion for HB breaking in layered crystals and show that nuclear quantumeffects are crucial in paraelectric to ferroelectric transitions inhydrogen-bonded hydroxides.

When Quantum Fluctuations Meet Structural Instabilities: The Isotope- and Pressure-Induced Phase Transition in the Quantum Paraelectric NaOH