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Title: A -Site Ordered Double Perovskite CaMnTi 2 O 6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material

Abstract

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.

Authors:
 [1];  [2];  [3]; ORCiD logo [4]
  1. Frontier Institute of Science and Technology and State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’ an 710049, People’s Republic of China
  2. Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104, United States
  3. MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi’an Jiaotong University, Xi’ an 710049, People’s Republic of China
  4. Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Evanston, Illinois 60208-3108, United States; Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1419937
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Inorganic Chemistry; Journal Volume: 56; Journal Issue: 19
Country of Publication:
United States
Language:
English

Citation Formats

Gou, Gaoyang, Charles, Nenian, Shi, Jing, and Rondinelli, James M. A -Site Ordered Double Perovskite CaMnTi 2 O 6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material. United States: N. p., 2017. Web. doi:10.1021/acs.inorgchem.7b01854.
Gou, Gaoyang, Charles, Nenian, Shi, Jing, & Rondinelli, James M. A -Site Ordered Double Perovskite CaMnTi 2 O 6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material. United States. doi:10.1021/acs.inorgchem.7b01854.
Gou, Gaoyang, Charles, Nenian, Shi, Jing, and Rondinelli, James M. Mon . "A -Site Ordered Double Perovskite CaMnTi 2 O 6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material". United States. doi:10.1021/acs.inorgchem.7b01854.
@article{osti_1419937,
title = {A -Site Ordered Double Perovskite CaMnTi 2 O 6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material},
author = {Gou, Gaoyang and Charles, Nenian and Shi, Jing and Rondinelli, James M.},
abstractNote = {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.},
doi = {10.1021/acs.inorgchem.7b01854},
journal = {Inorganic Chemistry},
number = 19,
volume = 56,
place = {United States},
year = {Mon Sep 11 00:00:00 EDT 2017},
month = {Mon Sep 11 00:00:00 EDT 2017}
}