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

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.
Authors:
 [1] ;  [2] ; ;  [3]
  1. Taiyo Yuden Co., Ltd., 5607-2 Nakamuroda-machi Takasaki-shi, Gunma 370-3347 (Japan)
  2. (Japan)
  3. Department of Physics, The University of Tokyo, 7-3-1 Hongo Bunkyo-ku, Tokyo 113-0033 (Japan)
Publication Date:
OSTI Identifier:
22269574
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL Materials; Journal Volume: 2; Journal Issue: 1; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CONTROL; ELECTRONS; HYDROGEN; OXIDES; OXYGEN; OXYGEN IONS; STRONTIUM TITANATES; TRANSITION ELEMENTS