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A COMPARISON OF DEFECT ENERGIES IN MGO USING MOTT-LITTLETON AND QUANTUM-MECHANICAL PROCEDURES

GRIMES, RW; CATLOW, CRA; STONEHAM, AM; (1989) A COMPARISON OF DEFECT ENERGIES IN MGO USING MOTT-LITTLETON AND QUANTUM-MECHANICAL PROCEDURES. J PHYS-CONDENS MAT , 1 (40) 7367 - 7384. 10.1088/0953-8984/1/40/011. Green open access

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Abstract

The authors compare the predictions of Mott-Littleton calculations, based on empirical interatomic potentials, with predictions based on self-consistent solutions of the Schrodinger equation for embedded clusters. Simple vacancy and substitutional defects in MgO are modelled using both the classical Mott-Littleton and quantum mechanical methods. Particular attention is paid to the size of the quantum mechanical cluster, the different ways that polarisation is taken into account and the choice of basis set. Results are presented for closed-shell systems only, namely V"Mg and Vo vacancies and for Li'Mg, Na'Mg, AlMg, Fo and Clo substitutional impurities. They find a respectable level of agreement between the quite distinct approaches. This both validates the classical calculations and indicates useful generalisations combining the two approaches

Type: Article
Title: A COMPARISON OF DEFECT ENERGIES IN MGO USING MOTT-LITTLETON AND QUANTUM-MECHANICAL PROCEDURES
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/0953-8984/1/40/011
Publisher version: http://dx.doi.org/10.1088/0953-8984/1/40/011
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 BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/59642
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