A theoretical study on the hydrogen transport mechanism in SrTiO3 perovskite. II. Scandium doping at titanium site. Issue 4 (29th March 2012)

• Record Type: Journal Article
• Authors: Onishi, Taku; Helgaker, Trygve; Nakai, Hiromi; Yoshizawa, Kazunari; Ando, Koji; Nakajima, Takahito; Brändas, Erkki J.
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 4(2013:Feb. 15)
• Page Start: 599
• Page End: 604
• Publication Date: 2012-03-29
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24086
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Hybrid Kohn–Sham calculations are performed to clarify the proton‐conduction mechanism in Sc‐doped SrTiO₃ perovskite, from the viewpoint of energetics and bonding. The calculated potential energy curves are discussed and a molecular‐orbital analysis performed. Much hydrogen can exist around doped scandium, where it is energetically stabilized. However, scandium‐doping has no energetic advantage in the activation energy for proton‐conduction. © 2012 Wiley Periodicals, Inc.</p> </abstract>