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Electronic structure calculations for substitutional copper and monovacancies in silicon

Latham, CD, Ganchenkova, M, Nieminen, RM, Nicolaysen, S, Alatalo, M, Öberg, S and Briddon, PR (2006) Electronic structure calculations for substitutional copper and monovacancies in silicon Physica Scripta: an international journal for experimental and theoretical physics, 2006 (T126). pp. 61-64.

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Two different computer program packages based on the self-consistent local-spin-density approximation—aimpro and vasp—are employed in this study of substitutional copper CuSi and monovacancies VSi in silicon, including the effects of their charge state. The programs differ in the types of basis sets and pseudopotentials they use, each with their own relative merits, while being similar in overall quality. This approach aims to reduce uncertainty in the results, particularly for small or subtle effects, where the risk is greatest that the conclusions are affected by artifacts specific to a particular implementation. The electronic structures of the two defects are closely related, hence they are expected to behave in a similar manner. For both defects structural distortions resulting in lower point group symmetries than Td (the highest possible) are found. This is in good agreement with the results of previous studies of VSi. Much less is known about symmetry-lowering effects for CuSi; however, the electronic levels of CuSi have been measured accurately, while those for VSi are less accessible. Calculating them is a challenging task for theory. The strategy we adopt, based purely on comparing total energies of supercells in different charge states, with and without model defects, reproduces the three known levels for CuSi reasonably well. Satisfactory results are also obtained for VSi in so far as can be judged for this more complex case.

Item Type: Article
Authors :
Latham, CD
Ganchenkova, M
Nieminen, RM
Nicolaysen, S
Alatalo, M
Öberg, S
Briddon, PR
Date : 1 September 2006
DOI : 10.1088/0031-8949/2006/T126/014
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 28 Mar 2017 14:13
Last Modified : 31 Oct 2017 14:53

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