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Topology of ferroelectric polarization at the BaTiO3(001) surface from ab initio calculations and electron microscopy-spectroscopy

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Academic year: 2021

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Figure 1.3.: Relative displacements between (a) the atoms within an atomic layer defining the rumpling and (b) the atomic layers defining the relaxation along the z direction.
Figure 2.7.: Total energy (meV/u.c.) of bulk BaTiO 3 in the paraelectric P4/mmm and ferro- ferro-electric Amm2 and P4mm (polarization along [110] and [001], respectively) as a function of in-plane lattice constant a
Figure 2.8.: Electronic density of states of bulk Pm3m structure for a = 3.95 Å. The Fermi energy E F is at 0 eV.
Figure 3.3.: Total electronic density of states of the p phase for the (a) BaO and (b) TiO 2 termination, for a = 3.800 Å, L = 11 atomic layers
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