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

D. R. Islamov, T. V. Perevalov

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6 Citations (Scopus)

Abstract

In this study, we investigate the role of oxygen vacancies for the orthorhombic noncentrosymmetric Pbc21 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 Pbc21-Hf0.5Zr0.5O2 phase destruction in case of oxygen-vacancy-rich conditions.

Original languageEnglish
Article number111041
Number of pages4
JournalMicroelectronic Engineering
Volume216
DOIs
Publication statusPublished - 15 Aug 2019

Keywords

  • Crystallographic defects
  • DFT calculations
  • Ferroelectric materials
  • Hafnium oxide
  • Oxygen vacancy
  • HFO2
  • PRESSURE
  • ZRO2
  • HAFNIA

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