Quantum paraelectricity and structural phase transitions in strontium titanate beyond density-functional theory

2022/11/17 by Carla Verdi, Luigi Ranalli, Verdi, Carla +5 · 8 citations
Materials Science · #Ferroelectric and Piezoelectric Materials #Electronic and Structural Properties of Oxides #Advanced Thermoelectric Materials and Devices

paper · pdf · doi:10.48550/arxiv.2211.09616

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.

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