Metastable polar order and phase competition in Carpy-Galy
Phys. Rev. Materials 10, 104423 – Published 27 October, 2026
DOI: https://doi.org/10.1103/q5bn-lhw6
Abstract
Carpy-Galy undergoes a structural sequence linking the antipolar monoclinic ground state and the polar orthorhombic phase through an incommensurately modulated regime. First-principles calculations identify a metastable polar monoclinic phase as a commensurate intermediate in the phase-transition landscape. As a common subgroup of and , provides a symmetry-connected route between the established polymorphs. Mode-resolved energy surfaces for these symmetry-breaking pathways show that coupling between the respective primary order parameters and an isosymmetric relaxation stabilizes the minimum along both pathways. Consequently, the transformation has a finite energy barrier, while a restricted soft-mode model retains competing and basins over an illustrative range of harmonic stiffness. Lattice-metric and neutron-diffraction comparisons indicate a shared displacement character between the calculated commensurate state and the experimental incommensurately modulated orthorhombic (IC-o) modulation, supporting the use of as a commensurate structural reference for IC-o. Finally, composition-dependent energetics suggest chemical routes for tuning polar-antipolar competition.