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

Chen, Hanghui; Millis, Andrew

doi:10.1038/s41598-017-06396-5

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

Journal Article · 21 July 2017 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-017-06396-5 · OSTI ID:1490410

Chen, Hanghui ^[1]; Millis, Andrew ^[2]

New York Univ. (NYU), Shanghai (China). NYU-ECNU Inst. of Physics; New York Univ. (NYU), NY (United States). Dept. of Physics
Columbia Univ., New York, NY (United States). Dept. of Physics

Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO₃ and PbTiO₃ exhibit substantial polarization and stability, but have the disadvantage of excessively large band gaps. We use both density functional theory and dynamical mean field theory calculations to design a new class of Mott multiferroics–double perovskite oxides A ₂VFeO₆ (A = Ba, Pb, etc). While neither perovskite AVO₃ nor AFeO₃ is ferroelectric, in the double perovskite A ₂VFeO₆ a ‘complete’ charge transfer from V to Fe leads to a non-bulk-like charge configuration–an empty V-d shell and a half-filled Fe-d shell, giving rise to a polarization comparable to that of ferroelectric ATiO₃. Different from nonmagnetic ATiO₃, the new double perovskite oxides have an antiferromagnetic ground state and around room temperatures, are paramagnetic Mott insulators. Most importantly, the V d ⁰ state significantly reduces the band gap of A ₂VFeO₆, making it smaller than that of ATiO₃ and BiFeO₃ and rendering the new multiferroics a promising candidate to induce bulk photovoltaic effects.

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Research Organization:: New York Univ. (NYU), NY (United States); Columbia Univ., New York, NY (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF)

Grant/Contract Number:: DMR-1120296; DMR-1308236

OSTI ID:: 1490410

Journal Information:: Scientific Reports, Vol. 7; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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