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Point Defects in Strontium and Barium Titanate from First Principles: Properties and Thermodynamics.

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Figure

Figure 3.1 (a) illustration of the unit cell (blue cube), primitive cell (green cube), and lattice basis(blue vectors) of SrTiO3
Figure 3.2 Density of States and electronic bandstructure of SrTiO3 along high symmetry paths inthe first Brillouin zone, with carrier band extrema marked with colored dots.
Figure 3.3 0 K Chemical Potential Surfaces for AlN (a) and SrTiO3 (b) demonstrating the differ-ences in accessible chemical potentials for binary and ternary compounds.
Figure 3.4 Formation energy diagram for a fictitious defect with only two charge states.
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