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Diversity of hydrogen configuration and its roles in SrTiO3−δ
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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 changes into singly charged . Most importantly, an additional H− is found to be weakly trapped by , which completely neutralizes carrier electrons by forming . 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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