TY - JOUR
T1 - A-Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric-Photovoltaic Material
AU - Gou, Gaoyang
AU - Charles, Nenian
AU - Shi, Jing
AU - Rondinelli, James M.
N1 - Funding Information:
Work at XJTU was supported by funding from the National Science Foundation of China, under Contract No. 11574244 and National Supercomputer Center (NSCC) in Tianjin. N.C. and J.M.R. were supported by the National Science Foundation (NSF) under Grant No. DMR-1420620 and the U.S. DOE, Office of Basic Energy Sciences, Grant No. DE-AC02-06CH11357. Portions of this work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF Grant No. ACI-1548562.
PY - 2017/10/2
Y1 - 2017/10/2
N2 - 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.
AB - 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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U2 - 10.1021/acs.inorgchem.7b01854
DO - 10.1021/acs.inorgchem.7b01854
M3 - Article
C2 - 28891640
AN - SCOPUS:85030534383
VL - 56
SP - 11854
EP - 11861
JO - Inorganic Chemistry
JF - Inorganic Chemistry
SN - 0020-1669
IS - 19
ER -