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Charge state dependent Jahn-Teller distortions of the e-center defect in crystalline Si | | Serdar O?üt
; James R Chelikowsky
; | | Date: |
5 Dec 2003 | | Journal: | Phys Rev Lett, 91 (23), 235503 | | Abstract: | The atomic and electronic structures of a lattice vacancy trapped next to an As impurity (the E-center defect) in crystalline Si are investigated using ab initio pseudopotential total energy calculations. Jahn-Teller distortions and energies, reorientation barriers, defect wave function characters, and hyperfine coupling parameters associated with (-) and (0) charge states of the E center are calculated using a combination of real-space cluster and plane wave supercell methods. For the first time in the theoretical study of this defect, the senses of the Jahn-Teller distortions in the two charge states are found to be opposite, changing from a large pairing type in (0) to a large resonant-bond type distortion in the (-) charge state, in agreement with experimental data. | | Source: | PubMed, pmid14683194 | | Services: | Forum | Review | Favorites | |
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