Impact of defects on the phase diagram and field response of ferroelectric (Ba,Sr)TiO3

This repository contains the simulation results for (Ba,Sr)TiO3 using coarse-grained molecular dynamics package Feram.

These data can be visualized with scripts in the RUB gitlab repository and are supplementary for an associated publication.The publication link will be provided after publishing.

All files (1: data.avg, 2: *.dipoRavg, 3: *.coord, 4: *.hl, 5: *.defects) use the space-separated format.

(1) data.avg columns:T: temperature in KelvinEx Ey Ez: external_E_field along x,y,z in V/Angstrom.exx eyy ezz eyz ezx exy: strain tensorux uy uz: dipole displacements in Angstromuxux uyuy uzuz uyuz uzux uxuy: cross-terms of dipole displacements in Angstrom^2dk: dipo_kinetic in eV/u.c.lr: long_range in eV/u.c.dEf: dipole_E_field in V/Angstromunhar: unharmonic in eV/u.c.s_ho: homo_strain in eV/u.c.c_ho: homo_coupling in eV/u.c.s_inho: inho_strain in eV/u.c.c_inho: inho_coupling in eV/u.c.etot: total energy in eV/u.c.HNP: H_Nose_Poincare in eV/u.c.e2: e2dkt: dipo_kinetic_true in eV/u.c.ak: acuou_kinetic in eV/u.c.sr: short_range in eV/u.c.mod: inho_modulation in eV/u.c.px py pz: px py pzppx ppy ppz ppyz ppzx ppxy: ppx ppy ppz ppyz ppzx ppxymx my mz: , , in Angstromamx amy amz: <|ux|>, <|uy|>, <|uz|> in Angstrom

(2) *.dipoRavg columns:x y z: coordinatesux uy uz: dipole displacements in Angstrom

(3) *.coord columns:x y z: coordinatesux uy uz: dipole displacements in Angstromppx ppy ppz: dipoPddx ddy ddz: dVddiarx ary arz: acouRapx apy apz: acouP

(4) *.hl columns:step: timestepT: temperature in KelvinEx Ey Ez: external_E_field in V/Angstrom exx eyy ezz eyz ezx exy: strain tensorux uy uz: dipole displacements in Angstrom

(5) *.defects columns:x y z: coordinatesux uy uz: dipole displacements in Angstrom