Diversity of hydrogen configuration and its roles in SrTiO3−δ | Zendy

Yoshiki Iwazaki | Zendy; Yoshihiro Gohda | Zendy; Shinji Tsuneyuki | Zendy

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Diversity of hydrogen configuration and its roles in SrTiO3−δ

Author(s) -

Yoshiki Iwazaki,

Yoshihiro Gohda,

Shinji Tsuneyuki

Publication year - 2014

Publication title -

apl materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.571

H-Index - 60

ISSN - 2166-532X

DOI - 10.1063/1.4854355

Subject(s) - hydrogen , electron , materials science , metal , atomic physics , vacancy defect , oxygen , crystallography , transition metal , condensed matter physics , chemical physics , physics , chemistry , quantum mechanics , catalysis , metallurgy , biochemistry

As a source of carrier electron, various configurations of hydrogen in SrTiO3 are searched by using first-principles calculations. The most stable form of hydrogen is found to be H−, where doubly charged oxygen vacancy VO2+ changes into singly charged HO+. Most importantly, an additional H− is found to be weakly trapped by HO+, which completely neutralizes carrier electrons by forming (2H)O0. These unexpected behaviors of hydrogen, which can explain reported experimental results, expand the role of the hydrogen in carrier-control technology in transition-metal oxides

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