Bi2W2O9:一种潜在的反铁电 Aurivillius 相
材料科学
2020-05-06 v1
摘要
铁电钨基Aurivillius氧化物是天然稳定的超晶格结构,其中A位缺陷钙钛矿块[WnO3n+1]-2(n = 1, 2, 3, ...)沿c轴与萤石型氧化铋层[Bi2O2]+2交替排列。在n = 2的Bi2W2O9相中,面内反极性畸变占主导,但其基态对称性一直存在争议。本文中,我们利用第一性原理密度泛函理论计算与实验相结合的方法表明,其基态为Pnab对称性的非极性相。我们探索了该n=2 Aurivillius相中亚稳相的能量学以及反铁电性的潜力。
引用
@article{arxiv.2003.00486,
title = {Bi2W2O9: a potentially antiferroelectric Aurivillius phase},
author = {Hania Djani and Emma. E. McCabe and W. Zhang and P. S. Halasyamani and A. Feteira and J. Bieder and E. Bousquet and Ph. Ghosez},
journal= {arXiv preprint arXiv:2003.00486},
year = {2020}
}