Files and links (1)
SubmittedOpen Access (License Unspecified), Open
Journal article
A-Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric-Photovoltaic Material
Inorganic chemistry, v 56(19), pp 11854-11861
02 Oct 2017
PMID: 28891640
Featured in Collection : UN Sustainable Development Goals @ Drexel
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.
Metrics
Details
- Title
- A-Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric-Photovoltaic Material
- Creators
- Gaoyang Gou - Xi'an Jiaotong UniversityNenian Charles - Drexel UniversityJing Sho - Xi'an Jiaotong UniversityJames M. Rondinelli - Northwestern UniversityArgonne National Lab. (ANL), Argonne, IL (United States)
- Publication Details
- Inorganic chemistry, v 56(19), pp 11854-11861
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 8
- Grant note
- 11574244 / National Science Foundation of China; National Natural Science Foundation of China (NSFC) DMR-1420620 / National Science Foundation (NSF) National Supercomputer Center (NSCC) in Tianjin ACI-1548562 / NSF; National Science Foundation (NSF) DE-AC02-06CH11357 / U.S. DOE, Office of Basic Energy Sciences; United States Department of Energy (DOE)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000412379000044
- Scopus ID
- 2-s2.0-85030534383
- Other Identifier
- 991019330793504721
UN Sustainable Development Goals (SDGs)
This publication has contributed to the advancement of the following goals:
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Inorganic & Nuclear