Diversity of hydrogen configuration and its roles in SrTiO{sub 3−δ}

Journal Article · Wed Jan 01 00:00:00 EST 2014 · APL Materials

DOI:https://doi.org/10.1063/1.4854355· OSTI ID:22269574

Iwazaki, Yoshiki ^[1]; Gohda, Yoshihiro; Tsuneyuki, Shinji ^[2]

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1. Taiyo Yuden Co., Ltd., 5607-2 Nakamuroda-machi Takasaki-shi, Gunma 370-3347 (Japan)
2. Department of Physics, The University of Tokyo, 7-3-1 Hongo Bunkyo-ku, Tokyo 113-0033 (Japan)

As a source of carrier electron, various configurations of hydrogen in SrTiO{sub 3} are searched by using first-principles calculations. The most stable form of hydrogen is found to be H{sup −}, where doubly charged oxygen vacancy V{sub O}{sup 2+} changes into singly charged H{sub O}{sup +}. Most importantly, an additional H{sup −} is found to be weakly trapped by H{sub O}{sup +}, which completely neutralizes carrier electrons by forming (2H){sub O}{sup 0}. 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.

• OSTI ID: 22269574
• Journal Information: APL Materials, Vol. 2, Issue 1; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2166-532X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CONTROL
ELECTRONS
HYDROGEN
OXIDES
OXYGEN
OXYGEN IONS
STRONTIUM TITANATES
TRANSITION ELEMENTS