A -Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material

Gou, Gaoyang; Charles, Nenian; Shi, Jing; Rondinelli, James M.

doi:10.1021/acs.inorgchem.7b01854

Title: A -Site Ordered Double Perovskite CaMnTi₂O₆ as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material

Journal Article · Mon Sep 11 00:00:00 EDT 2017 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.7b01854· OSTI ID:1419937

Gou, Gaoyang ^[1]; Charles, Nenian ^[2]; Shi, Jing ^[3];

^[4]

Xi’an Jiaotong Univ., Shaanxi (China). Frontier Inst. of Science and Technology and State Key Lab. for Mechanical Behavior of Materials
Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering
Xi’an Jiaotong Univ., Shaanxi (China). MOE Key Lab. for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science
Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division

The double perovskite CaMnTi₂O₆, is a rare A site ordered perovskite oxide that exhibits a sizable ferroelectric polarization and relatively high Curie temperature. Using first-principles calculations combined with detailed symmetry analyses, we identify the origin of the ferroelectricity in CaMnTi₂O₆. We further explore the material properties of CaMnTi₂O₆, including its ferroelectric polarization, dielectric and piezoelectric responses, magnetic order, electronic structure, and optical absorption coefficient. It is found that CaMnTi₂O₆ exhibits room-temperature-stable ferroelectricity and moderate piezoelectric responses. Moreover, CaMnTi₂O₆ is predicted to have a semiconducting energy band gap similar to that of BiFeO₃, and its band gap can further be tuned-via distortions of the planar Mn-O bond lengths. CaMnTi₂O₆ exemplifies a new class of single-phase semiconducting ferroelectric perovskites for potential applications in ferroelectric photovoltaic solar cells.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Science Foundation of China

Grant/Contract Number:: AC02-06CH11357; DMR-142062; ACI-1548562

OSTI ID:: 1419937

Journal Information:: Inorganic Chemistry, Vol. 56, Issue 19; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 37 works

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