Lattice degrees of freedom (d.o.f.) may induce quantum disorder (QD) when nuclear tunneling outvies long-range order, but conventional phonon theory is incapable of describing such QD phases. Here we develop a method based on path-integral molecular dynamics to solve this problem. Its accuracy is verified in a double-well chain model and it is applied to a real material from first principles. A quantum order-disorder-order phase transition sequence is demonstrated when varying the strength of quantum fluctuations using the lattice constants as the tuning factor. Combining the excitation spectra and Rényi entanglement entropy, we pinpoint the QD region. This picture may be general in lattice systems having soft phonon modes, not limited to quantum paraelectricity, in which novel entangled lattice motion and its coupling with other d.o.f. can be expected.

Close

PrevNext

View figure in article

• Lattice dynamics
• Phonons
• First-principles calculations
• Machine learning
• Many-body techniques
• Molecular dynamics
• Path integrals