Microscopic structure of hydrogen impurity in LiNbO3
| ISSN: |
1077-3118
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| Source: |
AIP Digital Archive
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| Topics: |
Physics
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| Notes: |
We investigate the microscopic structures of interstitial and substitutional hydrogen impurities in LiNbO3 through the first-principles pseudopotential total-energy calculations. The interstitial hydrogen is located between two O atoms and bonds to one of the oxygen atoms. The hydrogen impurity substituting Li is significantly displaced from the Li-site and strongly bonds to an oxygen atom and is located on a biaxial axis of an O triangle. We discuss the effect of hydrogen to the ferroelectric polarization and the energetics for the trap of the interstitial hydrogen at a Li vacancy. © 2001 American Institute of Physics.
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| Type of Medium: |
Electronic Resource
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| URL: |