Progress in computational understanding of ferroelectric mechanisms in HfO_(2)  

作　　者：Tianyuan Zhu Liyang Ma Shiqing Deng Shi Liu 

机构地区：[1]Key Laboratory for Quantum Materials of Zhejiang Province,Department of Physics,School of Science,Westlake University,Hangzhou,Zhejiang,310030,China [2]Institute of Natural Sciences,Westlake Institute for Advanced Study,Hangzhou,Zhejiang,310024,China [3]Beijing Advanced Innovation Center for Materials Genome Engineering,University of Science and Technology Beijing,Beijing,100083,China

出　　处：《npj Computational Materials》2024年第1期1292-1309,共18页计算材料学(英文)

基　　金：the support from the National Key R&D Program of China(2021YFA1202100);National Natural Science Foundation of China(12361141821 and 12074319);Westlake Education Foundation.

摘　　要：Since the first report of ferroelectricity in nanoscale HfO_(2)-based thin films in 2011,this siliconcompatible binary oxide has quickly garnered intense interest in academia and industry,and continues to do so.Despite its deceivingly simple chemical composition,the ferroelectric physics supported by HfO_(2) is remarkably complex,arguably rivaling that of perovskite ferroelectrics.Computational investigations,especially those utilizing first-principles density functional theory(DFT),have significantly advanced our understanding of the nature of ferroelectricity in these thin films.

关 键 词：FERROELECTRIC utilizing MECHANISMS 

分 类 号：TB3[一般工业技术—材料科学与工程]