- Letter
Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory
Phys. Rev. Materials 7, L030801 – Published 16 March, 2023
DOI: https://doi.org/10.1103/PhysRevMaterials.7.L030801
Abstract
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic approximation, we investigate the cubic to tetragonal transition in strontium titanate and show that the paraelectric phase is stabilized by anharmonic quantum fluctuations. We find that a quantitative understanding of the quantum paraelectric behavior requires a higher-level treatment of electronic correlation effects via the random phase approximation. This approach enables detailed studies of emergent properties in strongly anharmonic materials beyond density-functional theory.
