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Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 19, 195205- p.Article in journal (Refereed) Published
Abstract [en]

Using first-principles total energy calculations we have found complex defects induced by N incorporation in GaAsN. The formation energy of the Ga interstitial atom is very significantly decreased due to local effects within the defect complex. The stability of the Ga interstitials is further increased at surfaces. The present results suggest that the energetically favorable Ga interstitial atoms are much more abundant in GaAsN than the previously considered N defects, which have relatively large formation energies. Our synchrotron radiation core-level photoemission measurements support the computational results. The formation of harmful Ga interstitials should be reduced by incorporating large group IV B atoms in GaAsN.

Place, publisher, year, edition, pages
2012. Vol. 86, no 19, 195205- p.
Keyword [en]
Initio Molecular-Dynamics, Total-Energy Calculations, Augmented-Wave Method, Nitrogen Incorporation, Beam Epitaxy, Basis-Set, Alloys, Semiconductors, Efficiency, Germanium
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URN: urn:nbn:se:kth:diva-107070DOI: 10.1103/PhysRevB.86.195205ISI: 000310867600002ScopusID: 2-s2.0-84869034405OAI: diva2:575360
Swedish Research CouncilEU, European Research Council

QC 20121210

Available from: 2012-12-10 Created: 2012-12-06 Last updated: 2012-12-10Bibliographically approved

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Zhang, HualeiJohansson, BörjeVitos, Levente
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