aalto1 untyped-item.component.html
Ab-initio study of fully relaxed divacancies in GaAs
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Authors
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
7
Series
Physical Review B, Volume 53, issue 7, pp. 3813-3819
Abstract
We report calculations of the electronic and atomic structures of neutral and charged divacancies in GaAs using the first-principles Car-Parrinello method. It is found that the divacancy relaxes inwards in all charge states (2-,1-,0,1+) studied. The defect-induced electron levels lie in the lower half of the fundamental band gap. The doubly negative divacancy is the most stable one for nearly all values of the electron chemical potential within the band gap. The deep-level electron density is localized at the Ga-vacancy end of the divacancy and the ionic relaxation is stronger there than at the As-vacancy end. We have also calculated the thermodynamic concentrations for several different native defects in GaAs, and the implications for self-diffusion are discussed.
Description
Keywords
Other note
Citation
Pöykkö, S, Puska, M J & Nieminen, R M 1996, 'Ab-initio study of fully relaxed divacancies in GaAs', Physical Review B, vol. 53, no. 7, pp. 3813-3819. https://doi.org/10.1103/PhysRevB.53.3813