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HARDING, JH; STONEHAM, AM; (1982) DEFECT ENERGIES IN ZNSE. J PHYS C SOLID STATE , 15 (22) 4649 - 4659. 10.1088/0022-3719/15/22/011. Green open access

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Ionic models are commonly used in defect studies in sixfold-coordinated I-VII and II-VI compounds. The authors discuss the use of models of this type for defects in ZnSe, notably for the cation vacancy centre. They show that methods based on the shell model plus empirical interatomic potentials provide a powerful and important tool, complementary to the commoner studies of defect electronic structure. The new method is particularly effective quantitatively in calculations of (i) energies of closed-shell interstitials, (ii) optical charge-transfer energies, (iii) Stokes shifts, e.g. band gap excesses, (iv) thermodynamic energies, such as internal energies and entropies (through entropies are not calculated in the present paper), and (v) the distortion and polarisation fields near defects needed as a preliminary to fuller studies of electronic structure. Their specific application to the zinc vacancy centre in ZnSe predicts successfully the nature of the ground state, the mean optical charge-transfer energy, and other properties. They also calculate the energies of Frenkel and Schottky disorder.

Type: Article
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/0022-3719/15/22/011
Publisher version: http://dx.doi.org/10.1088/0022-3719/15/22/011
Language: English
Additional information: Text made available to UCL Discovery by kind permission of IOP Publishing, 2012
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/59686
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