Inorganic Chemistry
Inorganic Chemistry
5 years ago

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

A-Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material
James M. Rondinelli, Nenian Charles, Gaoyang Gou, Jing Shi
Using symmetry principles and first-principles calculations, we examine the structural origin of ferroelectricity in A-site ordered CaMnTi2O6. We show that CaMnTi2O6 is a ferroelectric oxide with a stable electric polarization and sizable piezoelectric response. An investigation of the electronic structure for CaMnTi2O6 using advanced computational methods is also performed, and we determine that it exhibits a highly tunable semiconducting band gap, making it suitable for ferroelectric photovoltaics.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01854

DOI: 10.1021/acs.inorgchem.7b01854

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