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The local vibrational modes (LVM’s) of the oxygen chains assigned to thermal double donors (TDD’s) and other related oxygen defects in silicon are studied using accurate total-energy calculations. We find that the calculated LVM frequencies as well as their isotopic shifts and charge-state dependences (temperature dependences) for the oxygen chains agree closely with the corresponding experimental quantities, which supports our assignments of the O 2 i - O 2 r chain to TDD1 and the O i - O nr - O i chains to TDD n ( n > 1 ) ( O i is an interstitial oxygen and O r a threefold coordinated oxygen belonging to a ring).
Physical Review B – American Physical Society (APS)
Published: Aug 15, 2002
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