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Figure 1

From: Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics

Figure 1

Design principles for charge-transfer-driven Mott multiferroics. (a) Energy diagram and atomic structure of cubic BaVO3. The dashed line is the Fermi level. δ VO is the V-O displacement along the [001] direction. (b) Energy diagram and atomic structure of cubic BaFeO3. The dashed line is the Fermi level. δ FeO is the Fe-O displacement along the [001] direction. (c) Energy diagram and atomic structure of double perovskite Ba2VFeO6. The dashed line is the Fermi level, which lies in the gap between V d and Fe d states. ‘LHB’ (‘UHB’) means lower Hubbard bands (upper Hubbard bands). The red arrow indicates the charge transfer from V atoms to Fe atoms due to electronegativity difference. In the double perovskite Ba2VFeO6, a polar distortion is developed (δ VO > 0 and δ FeO > 0) because of the new charge configuration V d 0 and Fe d 5.

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