Abstract
An ab initio pseudopotential study within both the local density approximation (LDA) and the generalised gradient approach (GGA) of the high-pressure phases of GaN is presented. The wurtzite, zinc blende and rocksalt structures are analysed. The structural parameters of these compounds as well as the transition pressure and relative volume changes from both the wurtzite and zinc blende to the rocksalt phases are determined. Detailed comparisons are made with the available measured values and with results obtained in previous theoretical studies. These comparisons reveal generally better agreement between our results and the available experimental values when compared with previous simulations. Differences between LDA and GGA results for the different phases are also examined.
Published Version
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