V. G. ZAVODINSKY (Institute for Materials Science, Far Eastern Branch of the Russian Academy of Sciences, 153 Tikhookeanskaya Str., Khabarovsk 680042, Russia) E. N. CHUKUROV (Institute for Automation and Control Processes, Far Eastern Branch of the Russian Academy of Sciences, 5 Radio Str., Vladivostok 690041, Russia) I. A. KUYANOV (Institute for Automation and Control Processes, Far Eastern Branch of the Russian Academy of Sciences, 5 Radio Str., Vladivostok 690041, Russia)
Abstract
Segregation of boron on ${\rm Si}(111)(\sqrt{3} \times \sqrt{3}){\rm R}30^{\circ}$ surface has been studied using the periodical calculations within the local density approximation. The obtained segregation energy (enthalpy) of about -1.9 eV is close to the published data of experimental studies and previous cluster semiempirical calculations. The influence of plane-wave basis set cutoff energy and the slab unit cell depth on the value of segregation energy has been investigated.
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Article provided by World Scientific Publishing Co. Pte. Ltd. in its journal Surface Review and Letters.