Data and Mathematica notebooks supporting "Nonlinear phononic slidetronics"

This dataset contains the first-principles calculation data and Mathematica notebooks supporting the study of light-driven phonon dynamics and ferroelectric switching in bilayer hexagonal boron nitride (h-BN), as presented in the accompanying manuscript and Supplemental Material.

The deposit includes density functional theory (DFT) total energies, structural and phonon information, dielectric-response data, fitted coupling coefficients, and Mathematica notebooks used to calculate potential-energy landscapes and simulate light-driven switching between the oppositely polarized AB and BA stacking configurations.

Potential-energy landscape

The notebook 2DPotential_energy_landscape.nb processes DFT total energies calculated for different amplitudes of the two interlayer shear modes, Q₄ and Q₅. It constructs the two-dimensional potential-energy surface V(Q₄, Q₅), extracts selected one-dimensional energy profiles, and identifies minimum-energy configurations and switching pathways. The corresponding energy data are provided in Vasp_datafiles/energy.dat. These calculations generate Fig. 1 of the main manuscript.

Light-driven phonon dynamics and switching

The notebook All_mechanism.nb contains the interaction potentials, equations of motion, and numerical simulations for six excitation mechanisms:

• Infrared-active excitation;

• Ionic Raman scattering (IRS);

• Impulsive stimulated Raman scattering (ISRS);

• THz sum-frequency excitation (THz-SFE);

• Infrared resonant Raman scattering (IRRS);

• Dynamical tilting of the double-well potential.

Depending on the mechanism, the notebook calculates the applied electric-field pulse, time-dependent phonon amplitudes, trajectories in phonon-coordinate space, dynamically modified double-well potentials, and switching between AB and BA stacking. It generates Figs. 2 and 3 of the main manuscript and Figs. S2, S7–S11 of the Supplemental Material.

The notebook ShearMode_PhaseControl.nb simulates infrared excitation of the two shear-mode components. It demonstrates control of their combined motion by varying the polarization angle and relative phase of the electric-field components. These calculations generate Fig. S12 of the Supplemental Material.

Structural and phonon inputs

The Vasp_inputs directory contains the relaxed bilayer h-BN structure (POSCAR), Born effective-charge tensors (BORN), phonon frequencies and eigenvectors (band.yaml), and phonon irreducible representations (irreps.dat). These inputs are used to construct phonon displacement patterns, calculate mode effective charges, and identify the symmetry and optical activity of the relevant modes.

Coupling coefficients and dielectric-response data

The Coefficients directory contains the calculations and intermediate data used to determine coupling parameters for the dynamical simulations:

• IRS_coefficients: angle-dependent ionic Raman coupling coefficients and the notebook Coefficient_Cs,a.nb, used to generate Fig. S3.

• ISRS_RamanTensor: frequency-dependent dielectric tensors for finite displacements along Q₄ and Q₅, together with Raman_Tensor.nb. Fits of the dielectric response as a function of phonon amplitude yield the Raman tensor elements used in the ISRS simulations and Fig. S4(a).

• THz-SFE_Raman_Tensor: Raman-tensor data and a Mathematica notebook for their angular dependence, used in the THz-SFE simulations and Fig. S4(b).

• IRRS_coefficients: angle-dependent nonlinear b coefficients for the shear modes and the higher-frequency mode combinations, together with b_coefficient.nb, used in the IRRS simulations and Figs. S5 and S6.

Fitted parameters and figures

The Vasp_datafiles directory contains the DFT energy data, fitted IRS coupling coefficients, double-well potential parameters, and coefficients describing the coupling between excited phonon modes and the double-well potential.

The Figures directory contains the final figures used in the main manuscript and Supplemental Material.

Usage

The Mathematica notebooks require Wolfram Mathematica for execution. The accompanying README describes the directory structure, input files, notebook functions, and their correspondence to the manuscript figures. Preserve the supplied directory organization when extracting the archive and check the input paths in each notebook before running the calculations. The origin and fitting procedure of each coefficient set are documented in the corresponding subdirectories.