Crystal structures and phase stability of antiferroelectric phases in undoped and Ca-modified sodium niobates

Aso, Seiyu*; Matsuo, Hiroki*; Yoneda, Yasuhiro; Morikawa, Daisuke*; Tsuda, Kenji*; Oyama, Kenji*; Ishigaki, Toru*; Noguchi, Yuji*

Physical Review B, 111(17), p.174114_1 - 174114_12, 2025/05

https://doi.org/10.1103/PhysRevB.111.174114

We investigate the crystal structures, phase transitions, and phase stability of undoped and Ca-modified NaNbO through a combined analysis of high-resolution synchrotron radiation X-ray and neutron diffraction, convergent-beam electron diffraction, and density functional theory (DFT) calculations. It is demonstrated that the antiferroelectric (AFE)- phase is stabilized over a wide temperature range of 200 to 800 K by Ca modification, and that the NaNbO is stabilized by temperature-driven isostatic pressure accompanied by lattice expansion, whereas the Ca-modified NaNbO is induced by composition-induced chemical pressure along with lattice shrinkage.