We have studied the elastic and structural properties of ZnO by means
of accurate first-principles total energy calculations using the full
potential linear muffin tin orbital method. The calculations are based
on the density functional theory and we have used the local density H
edin-Lundqvist parametrization and the generalized gradient approximat
ion of Perdew and Wang for the exchange and correlation potential. The
calculated values for the equilibrium volume, bulk modulus, and elast
ic constants are generally in very good agreement with experiments. At
elevated pressures ZnO undergoes a structural phase transition from t
he relatively open wurtzite structure into the more dense NaCl atomic
arrangement. The calculated transition pressure is in good agreement w
ith experiment. (C) 1998 American Institute of Physics.