Lattice mismatch consequences for the intrinsic characteristics in the dilute (Zn, Se)O alloys
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
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.
IdentifiersURN: urn:nbn:se:uu:diva-143014DOI: 10.1088/0953-8984/19/45/456212ISI: 000250688700033OAI: oai:DiVA.org:uu-143014DiVA: diva2:388906