Browsing by Subject O-vacancies

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  • Alkali metal-substituted bismuth-based perovskite compounds_ A DFT study.pdf.jpg
  • Article


  • Authors: Nguyen, Hoang Linh; Nguyen, Hoang Tuan; Dang, Duc Dung; Phung, Quoc Bao; Bach, Thanh Cong; Le, Thi Hai Thanh (2019)

  • In this study, we have performed density functional theory based calculations to investigate the effect of alkali substituents M on the structure and electronic properties of (Bi0.5M0.5)TiO3 compounds with M ¼ Li, Na and K. When the ionic radius of the substituting M cation increases, the corresponding direct band gap of (Bi0.5M0.5)TiO3 also increases. The same trend is found for the O-deficient Bi0.5M0.5TiO3- d compounds, which were investigated by removing one Oxygen atom from the super cell creating an Ovacancy in it. The presence of the O-vacancy breaks the local symmetry of the crystal structures and generates excess electrons in the O-deficient compounds. This results in t...

Browsing by Subject O-vacancies

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 1 of 1
  • Alkali metal-substituted bismuth-based perovskite compounds_ A DFT study.pdf.jpg
  • Article


  • Authors: Nguyen, Hoang Linh; Nguyen, Hoang Tuan; Dang, Duc Dung; Phung, Quoc Bao; Bach, Thanh Cong; Le, Thi Hai Thanh (2019)

  • In this study, we have performed density functional theory based calculations to investigate the effect of alkali substituents M on the structure and electronic properties of (Bi0.5M0.5)TiO3 compounds with M ¼ Li, Na and K. When the ionic radius of the substituting M cation increases, the corresponding direct band gap of (Bi0.5M0.5)TiO3 also increases. The same trend is found for the O-deficient Bi0.5M0.5TiO3- d compounds, which were investigated by removing one Oxygen atom from the super cell creating an Ovacancy in it. The presence of the O-vacancy breaks the local symmetry of the crystal structures and generates excess electrons in the O-deficient compounds. This results in t...