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Lattice mismatch consequences for the intrinsic characteristics in the dilute (Zn, Se)O alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
2007 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 19, no 45, 456212- p.Article in journal (Refereed) Published
Abstract [en]

By means of ab initio pseudopotential calculations, we investigate the effect of lattice mismatch on the intrinsic properties in the dilute ZnOxSe1- x alloys. The substitution of isovalent elements having a large electronegativity and size mismatch with respect to the replaced atoms leads to strong nonlinear effects in the properties of the host crystal. From a detailed analysis of the bowing, we notice that the relative contribution of the three components ( volume, charge exchange, and strain) shows that the most significant effect is caused by the structural relaxation.

Place, publisher, year, edition, pages
2007. Vol. 19, no 45, 456212- p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143014DOI: 10.1088/0953-8984/19/45/456212ISI: 000250688700033OAI: oai:DiVA.org:uu-143014DiVA: diva2:388906
Available from: 2011-01-18 Created: 2011-01-18 Last updated: 2017-12-11Bibliographically approved

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