Abstract
AbstractThe structural parameters of ZnO in three phases, namely wurtzite, zincblende and rocksalt as well as transition pressures from wurtzite and zincblende to rocksalt structures are presented. Besides, the elastic constants in the three considered phases are reported. The calculations are performed using an ab‐initio pseudopotential study within the framework of the density‐functional theory (DFT) with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Detailed comparisons are made with published experimental and theoretical results and show generally good agreement. Moreover, in most cases the present results are improved with respect to experiment when compared with previous calculations. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Published Version
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