Physics – Condensed Matter – Materials Science
Scientific paper
2007-04-17
Physical Review B 76, 054119 (2007).
Physics
Condensed Matter
Materials Science
Submitted to Physical Review B on 17 April 2007. Revised version submitted on 6 July 2007
Scientific paper
10.1103/PhysRevB.76.054119
We report a computational first-principles study of positron trapping at vacancy defects in metals and semiconductors. The main emphasis is on the energetics of the trapping process including the interplay between the positron state and the defect's ionic structure and on the ensuing annihilation characteristics of the trapped state. For vacancies in covalent semiconductors the ion relaxation is a crucial part of the positron trapping process enabling the localization of the positron state. However, positron trapping does not strongly affect the characteristic features of the electronic structure, e.g., the ionization levels change only moderately. Also in the case of metal vacancies the positron-induced ion relaxation has a noticeable effect on the calculated positron lifetime and momentum distribution of annihilating electron-positron pairs.
Makkonen Ilja
Puska Martti J.
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