First-principles predictions of HfO_(2)-based ferroelectric superlattices  

作　　者：Binayak Mukherjee Natalya S.Fedorova JorgeÍñiguez-González 

机构地区：[1]Department of Materials Research and Technology,Luxembourg Institute of Science and Technology(LIST),Esch-sur-Alzette,Luxembourg [2]Department of Physics and Materials Science,University of Luxembourg,Belvaux,Luxembourg

出　　处：《npj Computational Materials》2024年第1期1670-1680,共11页计算材料学(英文)

基　　金：supported by the Luxembourg National Research Fund though grant Nos.INTER/NOW/20/15079143/TRICOLOR.

摘　　要：The metastable nature of the ferroelectric phase of HfO_(2) is a significant impediment to its industrial application as a functional ferroelectric material.In fact,no polar phases exist in the bulk phase diagram of HfO_(2),which shows a dominant non-polar monoclinic ground state.As a consequence,ferroelectric orthorhombic HfO_(2) is stabilized either kinetically or via epitaxial strain.Here,we propose an alternative approach,demonstrating the feasibility of thermodynamically stabilizing polar HfO_(2) in superlattices with other simple oxides.Using the composition and stacking direction of the superlattice as design parameters,we obtain heterostructures that can be fully polar,fully antipolar or mixed,with improved thermodynamic stability compared to the orthorhombic polar HfO_(2) in bulk form.Our results suggest that combining HfO_(2) with an oxide that does not have a monoclinic ground state generally drives the superlattice away from this non-polar phase,favoring the stability of the ferroelectric structures that minimize the elastic and electrostatic penalties.As such,these diverse and tunable superlattices hold promise for various applications in thin-film ferroelectric devices.

关 键 词：FERROELECTRIC STABILITY PHASE 

分 类 号：TN3[电子电信—物理电子学]