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 · 20 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) (United States)

OSTI ID:: 1490410

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

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Pressure-induced enhancement of non-polar to polar transition temperature in metallic LiOsO ₃ Paredes Aulestia, Esteban I.; Cheung, Yiu Wing; Fang, Yue-Wen Applied Physics Letters, Vol. 113, Issue 1 https://doi.org/10.1063/1.5035133	journal	July 2018
Magnetic and electronic properties of the ferroelectric-photovoltaic ordered double perovskite CaMnT i 2 O 6 investigated by x-ray absorption spectroscopies Herrero-Martín, Javier; Ruiz-Fuertes, Javier; Bernert, Thomas Physical Review B, Vol. 97, Issue 23 https://doi.org/10.1103/physrevb.97.235129	journal	June 2018
Towards Photoferroic Materials by Design: Recent Progresses and Perspective Castelli, Ivano E.; Olsen, Thomas; Chen, Yunzhong arXiv https://doi.org/10.48550/arxiv.1906.04490	text	January 2019
Density functional study of structural, electronic and magnetic properties of new half-metallic ferromagnetic double perovskite Sr ₂ MnVO ₆ Rahmani, Neda; Ghazi, M. E.; Izadifard, Morteza Journal of Physics: Condensed Matter, Vol. 31, Issue 47 https://doi.org/10.1088/1361-648x/ab35f7	journal	August 2019
Pressure-induced enhancement of non-polar to polar transition temperature in metallic LiOsO3 Aulesti, Esteban I. Paredes; Cheung, Yiu Wing; Fang, Yue-Wen Unpublished https://doi.org/10.13140/rg.2.2.25848.96004	text	January 2018

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