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DFT+ U study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate

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TABLE I. Comparison of the maximal number of electrons of oxygen-p orbital in the standard projection scheme of DFT + U (o A
FIG. 2. Energy change with respect to piecewise linearity, as a function of fractional charge (number of electrons) in the polaron, and DFT + U contribution to the total energy, due to the orbital on which the hole is located, namely, U/2(n i − n 2 i )
TABLE II. Self-trapping energy (eV) of the STHP in BaSnO 3 , in the different PBE + U schemes
TABLE III. Dopant-hole interaction energies E int (M  Sn ,h • ) (eV) computed in GGA-PBE and GGA-PBE+U, U = 6 and 8 eV (scheme o A ), and U = 4.5 eV (scheme o C ), relative to the self-trapped hole polaron and the ionized dopant isolated in the lattice
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