J Miró et al 1997 J. Phys.: Condens. Matter 9 9555 doi:10.1088/0953-8984/9/44/011
Cyclic cluster model for calculating defects in solids using the local density approximation
J Miró
, P Deák, C P Ewels
and R Jones
The cyclic cluster model (CCM) was introduced earlier for defect calculations in the framework of semi-empirical quantum chemical methods with only two-centre interactions. The CCM represents a good balance between an approximate description of localized and extended states, offering most of the advantages of supercell methods at the cost of a molecular cluster calculation. This paper presents the adaptation of the CCM to an ab initio density functional Hamiltonian, incorporating the local density approximation, norm-conserving pseudopotentials and a Gaussian basis. Test results on perfect diamond cyclic clusters illustrate the advantages of the CCM.
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Issue 44 (3 November 1997)
Received 30 June 1997
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Cyclic cluster model for calculating defects in solids using the local density approximation
J Miró et al 1997 J. Phys.: Condens. Matter 9 9555
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