Theoretical prediction of ion conductivity in solid state HfO2

• Published in: 中国物理B：英文版 no. 1; pp. 441 - 446
• Main Author: 张炜 陈文周 孙久雨 姜振益
• Format: Journal Article
• Language: English
• Published: 2013
• Subjects: 二氧化铪; 固态; 密度泛函计算; 氧化钇稳定的氧化锆; 理论预测; 离子传导性; 离子导电性; 空位形成能
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/22/1/016601

A theoretical prediction of ion conductivity for solid state HfO2 is carried out in analogy to ZrO2 based on the density functional calculation. Geometric and electronic structures of pure bulks exhibit similarity for the two materials. Negative formation enthalpy and negative vacancy formation ener...