Effect of oxygen vacancies on the ferroelectric Hf0.5Zr0.5O2 stabilization: DFT simulation

被引：26
|
作者：
Islamov, D. R. [1 ,2 ,3 ]
Perevalov, T., V [1 ,2 ]
机构：
[1] Rzhanov Inst Semicond Phys SB RAS, 13 Lavrentiev Ave, Novosibirsk 630090, Russia
[2] Novosibirsk State Univ, 2 Pirogov Str, Novosibirsk 630090, Russia
[3] Kutateladze Inst Thermophys SB RAS, 1 Lavrentiev Ave, Novosibirsk 630090, Russia
来源：
MICROELECTRONIC ENGINEERING | 2019年 / 216卷
关键词：
Hafnium oxide; Ferroelectric materials; Crystallographic defects; Oxygen vacancy; DFT calculations; PRESSURE; HAFNIA; HFO2; ZRO2;
D O I：
10.1016/j.mee.2019.111041
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
In this study, we investigate the role of oxygen vacancies for the orthorhombic noncentrosymmetric Pbc2(1) Hf0.5Zr0.5O2 stabilization by means of ab initio calculations. The comparative analysis of the calculated data for stable and different orthorhombic Hf0.5Zr0.5O2 phases revealed that an oxygen vacancy leads to the ferroelectric Pbc2(1)-Hf0.5Zr0.5O2 phase destruction in case of oxygen-vacancy-rich conditions.
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页数：4
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