Istituto dei materiali per l'elettronica ed il magnetismo     
Catellani A. Electronic and Structural Properties of Zinc Oxide. Rapporto interno n. 082. Technical report, 1995.
Accurate self-consistent full-potential calculations of the electronic states of zinc oxide have been performed in both the wurtzite and a hypothetical zincblende geometry. The energy band structure shows that d levels highly hybridize with the top of the valence band, in agreement with experimental data. The lattice parameters of the equilibrium wurtzite structure obtained by total energy minimization are also in good agreement with experiment. The dependence of total energy on distortion parameters c/a and u has the shape of an elliptic paraboloid, whose major axis is along the line of equal bond lengths. No conclusion can be drawn concerning the relative stability of zincblende and wurtzite structures, in, the absence of spontaneous polarization effects.
Subject Zinc Oxide

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