Comparative ab initio calculations of SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces as well as oxygen vacancies

The paper presents and discusses the results of our performed ab initio calculations for perovskites SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces by means of the hybrid B3PW or B3LYP description of exchange and correlation. According to our performed ab initio calculations for SrTiO3,...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Low temperature physics (Woodbury, N.Y.) N.Y.), 2022-01, Vol.48 (1), p.80-88
Hauptverfasser:	Eglitis, R. I., Kotomin, E. A., Popov, A. I., Kruchinin, S. P., Jia, Ran
Format:	Artikel
Sprache:	eng
Schlagworte:	Barium titanates Chemical bonds Lead titanates Mathematical analysis Perovskites Strontium titanates Strontium zirconates Zirconium
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!