Lattice mismatch consequences for the intrinsic characteristics in the dilute (Zn, Se)O alloys

• 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.

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NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

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Physics

Fysik

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