Microscopic structure of hydrogen impurity in LiNbO[sub 3]

Nahm, H. H.; Park, C. H.
June 2001
Applied Physics Letters;6/11/2001, Vol. 78 Issue 24, p3812
Academic Journal
We investigate the microscopic structures of interstitial and substitutional hydrogen impurities in LiNbO[sub 3] 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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