Microscopic theory of displacive ferroelectricity: applications to quantum criticality and classical phase transitions (2412.04308v2)

Abstract: Accurate quantitative prediction of the finite-temperature properties of a phase transitioning system has been a long-standing challenge in condensed matter physics and materials science. Here we regard a collective vector mode as essential quasiparticle excitation of the displacive ferroelectricity. Starting from the quantum statistic description of this excitation, we develop a self-consistent, microscopically based phase-transition theory of displacive ferroelectricity. This theory enables one to use only the ground-state properties to predict the finite-temperature properties and in particular, the criticality of phase transitions, in a striking contrast to the widely used Landau-Ginzburg phenomenological description near the critical point. Its applications to the quantum paraelectrics SrTiO$_3$ and KTaO$_3$ as well as the classical ferroelectric PbTiO$_3$ demonstrate remarkable quantitative agreements with the experimentally measured critical behaviors of the phase transitions and the corresponding dielectric/ferroelectric properties throughout the entire temperature ranges of the phases without fitting parameters. The theory should be general and can be utilized to understand a broad range of phase transitions in other bosonic systems.