A question regarding the suitability of using defect formation energies for calculating recombination rates: A defect once formed, introduces it’s own set of allowed energy levels. Presumably, the levels that are most problematic are the ones that exist in the band gap. The defect formation energy could be in the range of energy levels introduced by the defect, but it is unclear how it automatically is the most important energy level characterizing a defect. Wouldn’t a local density of states at a particular defect give a more complete picture of energy levels associated with a defect? Does the LDA/GGA approach give ‘correct’ answers in such a case?
As a corollary to my earlier question: Must a maximum in the local density of states at a defect coincide with the defect formation energy? In that case, one can understand why that energy is indeed important as compared to other states introduced by the defect.
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Ganesh Krishna Hegde @ 01:50 PM on 09 Dec, 2010
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A question regarding the suitability of using defect formation energies for calculating recombination rates: A defect once formed, introduces it’s own set of allowed energy levels. Presumably, the levels that are most problematic are the ones that exist in the band gap. The defect formation energy could be in the range of energy levels introduced by the defect, but it is unclear how it automatically is the most important energy level characterizing a defect. Wouldn’t a local density of states at a particular defect give a more complete picture of energy levels associated with a defect? Does the LDA/GGA approach give ‘correct’ answers in such a case?Report abuse | Reply
Ganesh Krishna Hegde @ 01:53 PM on 09 Dec, 2010
As a corollary to my earlier question: Must a maximum in the local density of states at a defect coincide with the defect formation energy? In that case, one can understand why that energy is indeed important as compared to other states introduced by the defect.Report abuse Reply