First-principles study of native point defects in hafnia and zirconia

作     者：J. X. Zheng G. Ceder T. Maxisch W. K. Chim W. K. Choi 

作者机构：Singapore-MIT Alliance 4 Engineering Drive 3 Singapore 117576 Department of Materials Science and Engineering Massachusetts Institute of Technology 77 Massachusetts Avenue Cambridge Massachusetts 02139-66307 USA Department of Electrical & Computer Engineering National University of Singapore 4 Engineering Drive 3 Singapore 117576 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2007年第75卷第10期

页      面：104112-104112页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：A first-principles study of native point defects in hafnia (HfO2) and zirconia (ZrO2) is carried out to identify dominant defects under different oxygen chemical potentials and Fermi levels. Oxygen vacancies and oxygen interstitials in both HfO2 and ZrO2 show negative-U behavior. It is shown that HfO2 is less prone to the formation of oxygen point defects than ZrO2 under the same oxygen chemical potential. When the Fermi level is constrained to be within the band gap of silicon, the dominant defects are negatively charged hafnium or zirconium vacancies under intermediate to high oxygen chemical potential. We find no evidence for magnetic defects.