Fig. 2: Local misfit energy calculations for SrTiO3.
From: Theoretical insights into the Peierls plasticity in SrTiO3 ceramics via dislocation remodelling
a Local misfit energies γ and b the variations of free energy ΔEfree, electrostatic energy ΔEelectrostatic, the sum of exchange-correlation energy and Kohn–Sham eigenvalues ΔExc + ΔEeigen as a function of normalized shear displacement S(x)/|b | for [011](0\(\bar{1}1\)) system in SrTiO3. c The two-dimensional displays of the charge densities on (100) Ti–O plane for the supercell with the shear displacements S(x) of 0.25|b|, 0.3|b|, 0.4|b| and 0.5|b|. The circles mark the positions where the Ti–O bonds break [S(x) = 0.25|b|] and recover [S(x) = 0.3|b|]. d The planar averaged electrostatic potentials along z direction, corresponding to [0\(\bar{1}1\)], for the supercell with the shear displacements S(x) of 0, 0.15|b|, 0.25|b|, 0.3|b|, 0.4|b| and 0.5|b|. e Total changes of dipole moment Δpz including both ionic part and electronic part. The insert figures show the TiO6 octahedra near the glide plane of the supercell with the shear displacements of 0.25|b| and 0.3|b|. f Schematic diagram of the model for explaining the variation behavior of electrostatic potentials. The blue/red colors in d–f correspond to the cases of parallel/anti-parallel local dipole moments. Source data are provided as a Source Data file.
