Strain Controlled Terahertz Light-induced Polarization Switching in Monolayer Sr-Based Ruddlesden-Popper Perovskites

Description

This dataset contains the VASP input files and selected calculated results for first-principles calculations of THz light-induced polarization switching in monolayer Sr-based Ruddlesden-Popper perovskites Sr₃Hf₂O₇, Sr₃Sn₂O₇, and Sr₃Zr₂O₇ under different in-plane strain conditions. The input files include POSCAR, INCAR, and KPOINTS for structural optimization, CI-NEB barrier calculations, phonon calculations, and HSE06 optical property calculations. The calculated results include optimized structures (CONTCAR), polarization switching energy profiles from NEB calculations, phonon frequencies, dielectric functions, and reflectivity spectra. All calculations were performed using the Vienna Ab initio Simulation Package (VASP).

Institutions

• PLA Rocket Force University of Engineering

  Shaanxi, Xi'an

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